(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 438287
• 分子式: C23H36ClN3O
• 平均质量: 406.00444
• 单一同位素质量: 405.25469047
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1CCCCCC1)CC
• InChI: InChI=1S/C23H36ClN3O/c1-3-26(4-2)23(28)22-15-21(25-20-12-7-5-6-8-13-20)17-27(22)16-18-10-9-11-19(24)14-18/h9-11,14,20-22,25H,3-8,12-13,15-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: WNHMXIMJKDBLPI-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-(cycloheptylamino)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1188494
• LogD (pH = 7.4): 1.6221778
• Log P: 4.39029
• 摩尔折射率: 117.2544 cm^3
• 极化性: 46.30057 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.6
• LOG S: -2.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5