methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 817667
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@H]1C[C@H](N(C2CCN(CC2)CCc2ccccc2)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C30H38N4O3/c1-20-21(2)31-28-25(20)10-7-11-26(28)29(35)32-23-18-27(30(36)37-3)34(19-23)24-13-16-33(17-14-24)15-12-22-8-5-4-6-9-22/h4-11,23-24,27,31H,12-19H2,1-3H3,(H,32,35)/t23-,27-/m0/s1
• InChIKey: WJSKSTBUEQMBSE-HOFKKMOUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20657787
• LogD (pH = 7.4): 1.7280043
• Log P: 3.7019274
• 摩尔折射率: 147.3139 cm^3
• 极化性: 57.7275 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.44
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7