methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 711248
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C26H31N3O3/c1-17-18(2)27-24-21(17)12-7-13-22(24)25(30)28-20-15-23(26(31)32-3)29(16-20)14-8-11-19-9-5-4-6-10-19/h4-7,9-10,12-13,20,23,27H,8,11,14-16H2,1-3H3,(H,28,30)/t20-,23+/m1/s1
• InChIKey: NWTWUJQZEGPPPI-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.884394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0304558
• LogD (pH = 7.4): 4.061826
• Log P: 4.11969
• 摩尔折射率: 126.4638 cm^3
• 极化性: 49.560085 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.83
• LOG S: -6.88
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7