(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 779107
• 分子式: C29H31ClFN3O
• 平均质量: 492.0273432
• 单一同位素质量: 491.21396853
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H31ClFN3O/c30-24-10-5-6-20(14-24)18-34-19-26(33-25-15-22-8-1-2-9-23(22)16-25)17-28(34)29(35)32-13-12-21-7-3-4-11-27(21)31/h1-11,14,25-26,28,33H,12-13,15-19H2,(H,32,35)/t26-,28+/m1/s1
• InChIKey: GLPOUFBKJOPTGQ-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-2-ylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.446789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.266399
• LogD (pH = 7.4): 3.2637615
• Log P: 5.477785
• 摩尔折射率: 139.1767 cm^3
• 极化性: 53.929016 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.75
• LOG S: -5.52
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8