methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 611014
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C27H28N4O3/c1-16-17(2)29-24-9-8-18(12-22(16)24)26(32)30-20-13-25(27(33)34-3)31(15-20)14-19-10-11-28-23-7-5-4-6-21(19)23/h4-12,20,25,29H,13-15H2,1-3H3,(H,30,32)/t20-,25-/m0/s1
• InChIKey: XWMJKRBYUOXDKR-CPJSRVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-5-yl)carbonyl]amino}-1-(4-quinolinylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.053218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8337333
• LogD (pH = 7.4): 3.5221157
• Log P: 3.5441146
• 摩尔折射率: 131.0291 cm^3
• 极化性: 52.57667 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.98
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5