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

• ChemBase编号: 486914
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H27N3O3/c1-15-16(2)25-22-19(15)10-7-11-20(22)23(28)26-18-12-21(24(29)30-3)27(14-18)13-17-8-5-4-6-9-17/h4-11,18,21,25H,12-14H2,1-3H3,(H,26,28)/t18-,21+/m1/s1
• InChIKey: YGWBMQVRSNWVEW-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.72994
• LogD (pH = 7.4): 3.367533
• Log P: 3.38646
• 摩尔折射率: 117.1078 cm^3
• 极化性: 45.946392 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.89
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5