(1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 215684
• 分子式: C30H35N5O7
• 平均质量: 577.6282
• 单一同位素质量: 577.25364849
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H35N5O7/c31-25(36)15-14-23(26(37)32-17-19-10-12-20(13-11-19)29(40)41)33-27(38)24(16-18-6-2-1-3-7-18)35-28(39)21-8-4-5-9-22(21)34-30(35)42/h1-9,19-20,23-24H,10-17H2,(H2,31,36)(H,32,37)(H,33,38)(H,34,42)(H,40,41)/t19-,20-,23-,24-/m0/s1
• InChIKey: ABBKSIZGWQRDPF-TZYAJKAJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164271594
• PubChem CID: 16406249

理论计算性质

• Acid pKa: 4.277738
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.1354346
• LogD (pH = 7.4): -0.5982936
• Log P: 2.3808465
• 摩尔折射率: 152.4841 cm^3
• 极化性: 58.04624 Å^3
• 极化表面积: 188.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds