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

• ChemBase编号: 692969
• 分子式: C30H30ClN3O4
• 平均质量: 532.0299
• 单一同位素质量: 531.19248414
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O4/c1-18-13-19(9-12-26(18)37-2)16-34-17-22(15-25(34)30(36)38-3)32-29(35)28-27(20-7-5-4-6-8-20)23-14-21(31)10-11-24(23)33-28/h4-14,22,25,33H,15-17H2,1-3H3,(H,32,35)/t22-,25+/m1/s1
• InChIKey: BIAVXWRREOKYSR-RDGATRHJSA-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-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-methoxy-3-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7242317
• LogD (pH = 7.4): 5.189719
• Log P: 5.2004986
• 摩尔折射率: 148.2398 cm^3
• 极化性: 59.521584 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.11
• LOG S: -7.77
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6