(2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

• ChemBase编号: 1896
• 分子式: C32H42N6O13S
• 平均质量: 750.77328
• 单一同位素质量: 750.25305643
• SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC1=C(N[C@@H](SC1)[C@@H](NC(=O)Cc1ccccc1)C(=O)O)C(=O)O)NC(=O)CC[C@@H](NC(=O)C)C(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC1=C(N[C@@H](SC1)[C@H](C(=O)O)NC(=O)Cc1ccccc1)C(=O)O)CC[C@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20-,21-,25-,28+/m1/s1
• InChIKey: PEUIVMLYMKXUBF-ITDGDZGASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• IUPAC传统名: @cephalosporin analog
• 别名: Cephalosporin Analog

登记号

• PubChem SID: 160965351; 46509008
• PubChem CID: 46936307

理论计算性质

JChem

• Acid pKa: 3.1101177
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -9.096536
• LogD (pH = 7.4): -15.165886
• Log P: -1.9985952
• 摩尔折射率: 179.8002 cm^3
• 极化性: 69.99297 Å^3
• 极化表面积: 306.73 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.27
• LOG S: -4.36
• 溶解度: 3.29e-02 g/l

详细说明

DrugBank - DB02136

Drug information: experimental