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

• ChemBase编号: 546559
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@H]1C[C@H](N(Cc2c(c(c(cc2)OC)C)C)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H33N3O4/c1-15-16(2)24(33-5)11-10-19(15)13-30-14-20(12-23(30)27(32)34-6)29-26(31)22-9-7-8-21-17(3)18(4)28-25(21)22/h7-11,20,23,28H,12-14H2,1-6H3,(H,29,31)/t20-,23-/m0/s1
• InChIKey: OZVZZLHKALZVHD-REWPJTCUSA-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-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(4-methoxy-2,3-dimethylbenzyl)-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): 3.6067827
• LogD (pH = 7.4): 4.237121
• Log P: 4.2556314
• 摩尔折射率: 133.6534 cm^3
• 极化性: 51.986618 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: 4.92
• LOG S: -6.62
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5