(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 743639
• 分子式: C22H35ClN4O
• 平均质量: 406.9925
• 单一同位素质量: 406.24993944
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Cl)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H35ClN4O/c1-3-10-26-11-8-20(9-12-26)27-16-19(14-21(27)22(28)24-4-2)25-15-17-6-5-7-18(23)13-17/h5-7,13,19-21,25H,3-4,8-12,14-16H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
• InChIKey: QSGOTMRCLCCTDU-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.033225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.011786
• LogD (pH = 7.4): -1.37203
• Log P: 2.472103
• 摩尔折射率: 116.7176 cm^3
• 极化性: 45.983685 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -2.45
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5