(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 666783
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCCCCC1
• InChI: InChI=1S/C20H30ClN3O/c1-22-20(25)19-12-17(23-16-9-4-2-3-5-10-16)14-24(19)13-15-8-6-7-11-18(15)21/h6-8,11,16-17,19,23H,2-5,9-10,12-14H2,1H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: OOFJNDUEAVWEBW-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-(cycloheptylamino)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.21574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2051475
• LogD (pH = 7.4): 0.6852513
• Log P: 3.452998
• 摩尔折射率: 102.8605 cm^3
• 极化性: 40.776188 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.12
• LOG S: -2.62
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5