1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 215429
• 分子式: C30H33N5O6
• 平均质量: 559.61292
• 单一同位素质量: 559.2430838
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H33N5O6/c1-17(2)25(28(38)34-13-11-18(12-14-34)29(39)40)33-26(36)24(15-19-16-31-22-9-5-3-7-20(19)22)35-27(37)21-8-4-6-10-23(21)32-30(35)41/h3-10,16-18,24-25,31H,11-15H2,1-2H3,(H,32,41)(H,33,36)(H,39,40)/t24-,25-/m0/s1
• InChIKey: CTDPSSZMAMQZKF-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164271339
• PubChem CID: 16406020

理论计算性质

• Acid pKa: 4.3042707
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.2664084
• LogD (pH = 7.4): 0.52702695
• Log P: 3.486956
• 摩尔折射率: 151.2473 cm^3
• 极化性: 58.277145 Å^3
• 极化表面积: 151.91 Å^2
• 可自由旋转的化学键: 8
• 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