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

• ChemBase编号: 824569
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H29N3O3/c1-15-7-5-8-18(11-15)13-28-14-19(12-22(28)25(30)31-4)27-24(29)21-10-6-9-20-16(2)17(3)26-23(20)21/h5-11,19,22,26H,12-14H2,1-4H3,(H,27,29)/t19-,22+/m1/s1
• InChIKey: WYNJLIQVNCNHRM-KNQAVFIVSA-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-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(3-methylbenzyl)-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): 3.1784484
• LogD (pH = 7.4): 3.8771358
• Log P: 3.8998814
• 摩尔折射率: 122.149 cm^3
• 极化性: 47.711956 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: 4.6
• LOG S: -6.36
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5