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

• ChemBase编号: 635632
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H29N3O4/c1-15-16(2)26-23-20(15)9-6-10-21(23)24(29)27-18-12-22(25(30)32-4)28(14-18)13-17-7-5-8-19(11-17)31-3/h5-11,18,22,26H,12-14H2,1-4H3,(H,27,29)/t18-,22+/m1/s1
• InChIKey: VKHOGUQDWCXEAL-GCJKJVERSA-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-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(3-methoxybenzyl)-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): 2.8396425
• LogD (pH = 7.4): 3.2209296
• Log P: 3.2287889
• 摩尔折射率: 123.571 cm^3
• 极化性: 48.455418 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.75
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5