methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 526716
• 分子式: C30H28ClN3O3
• 平均质量: 514.01462
• 单一同位素质量: 513.18191945
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C2Cc3c(C2)cccc3)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H28ClN3O3/c1-37-30(36)26-16-22(17-34(26)23-13-19-9-5-6-10-20(19)14-23)32-29(35)28-27(18-7-3-2-4-8-18)24-15-21(31)11-12-25(24)33-28/h2-12,15,22-23,26,33H,13-14,16-17H2,1H3,(H,32,35)/t22-,26-/m0/s1
• InChIKey: LABDNHGBXGYBMY-NVQXNPDNSA-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-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.31239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0862665
• LogD (pH = 7.4): 5.166884
• Log P: 5.233065
• 摩尔折射率: 144.4702 cm^3
• 极化性: 58.05045 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.84
• LOG S: -8.1
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5