(2S,4S)-4-amino-1-[1-(2-chlorophenyl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 678839
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1ccccc1Cl)N)CC
• InChI: InChI=1S/C20H31ClN4O/c1-3-23(4-2)20(26)19-13-15(22)14-25(19)16-9-11-24(12-10-16)18-8-6-5-7-17(18)21/h5-8,15-16,19H,3-4,9-14,22H2,1-2H3/t15-,19-/m0/s1
• InChIKey: RNBPTQCNTYWYSA-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-(2-chlorophenyl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[1-(2-chlorophenyl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[1-(2-chlorophenyl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.833856
• LogD (pH = 7.4): -0.09448531
• Log P: 1.9073236
• 摩尔折射率: 108.2016 cm^3
• 极化性: 41.91992 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5