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

• ChemBase编号: 452358
• 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(cc(cc2)OC)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1OC)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O5/c1-37-22-11-9-19(26(15-22)38-2)16-34-17-21(14-25(34)30(36)39-3)32-29(35)28-27(18-7-5-4-6-8-18)23-13-20(31)10-12-24(23)33-28/h4-13,15,21,25,33H,14,16-17H2,1-3H3,(H,32,35)/t21-,25-/m0/s1
• InChIKey: MYSMEQFLKGVUFZ-OFVILXPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(2,4-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): 4.3474813
• LogD (pH = 7.4): 4.5265656
• Log P: 4.529406
• 摩尔折射率: 149.6618 cm^3
• 极化性: 60.264614 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: -7.33
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6