(2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 718079
• 分子式: C25H42N4O
• 平均质量: 414.62718
• 单一同位素质量: 414.33586198
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C25H42N4O/c1-6-11-28-12-9-23(10-13-28)29-17-22(15-24(29)25(30)27-18(2)3)26-16-21-14-19(4)7-8-20(21)5/h7-8,14,18,22-24,26H,6,9-13,15-17H2,1-5H3,(H,27,30)/t22-,24-/m0/s1
• InChIKey: JPAHOKQFZTYBIG-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethylbenzyl)amino]-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.651571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2389772
• LogD (pH = 7.4): -0.7785272
• Log P: 3.3114762
• 摩尔折射率: 126.414 cm^3
• 极化性: 49.521107 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: 3.91
• LOG S: -2.87
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5