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

• ChemBase编号: 574966
• 分子式: C23H38N4OS
• 平均质量: 418.63902
• 单一同位素质量: 418.27663286
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H38N4OS/c1-4-12-26-13-10-20(11-14-26)27-17-19(15-22(27)23(28)24-5-2)25-16-18-6-8-21(29-3)9-7-18/h6-9,19-20,22,25H,4-5,10-17H2,1-3H3,(H,24,28)/t19-,22-/m0/s1
• InChIKey: IEVBPYZDIFKIMX-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.683179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0140805
• LogD (pH = 7.4): -1.434123
• Log P: 2.4962757
• 摩尔折射率: 124.6717 cm^3
• 极化性: 49.02336 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.5
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5