methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 531669
• 分子式: C30H30ClN3O5
• 平均质量: 548.0293
• 单一同位素质量: 547.18739876
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(Cc2c(ccc(c2)OC)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)ccc1OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O5/c1-37-22-10-12-26(38-2)19(13-22)16-34-17-21(15-25(34)30(36)39-3)32-29(35)28-27(18-7-5-4-6-8-18)23-14-20(31)9-11-24(23)33-28/h4-14,21,25,33H,15-17H2,1-3H3,(H,32,35)/t21-,25+/m1/s1
• InChIKey: SVMVDAYTKXBFRJ-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(2,5-dimethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3507805
• LogD (pH = 7.4): 4.526628
• Log P: 4.529406
• 摩尔折射率: 149.6618 cm^3
• 极化性: 60.263695 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.7
• LOG S: -7.24
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6