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

• ChemBase编号: 389248
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc(cc1)SC
• InChI: InChI=1S/C22H36N4OS/c1-4-11-25-12-9-19(10-13-25)26-16-18(14-21(26)22(27)23-2)24-15-17-5-7-20(28-3)8-6-17/h5-8,18-19,21,24H,4,9-16H2,1-3H3,(H,23,27)/t18-,21+/m1/s1
• InChIKey: BYPFGDBCXGPSKI-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1394677
• 摩尔折射率: 119.9231 cm^3
• 极化性: 47.178658 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
• Acid pKa: 15.760981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.370598
• LogD (pH = 7.4): -1.7909226

Provided by Chembridge

• Log P: 2.68
• LOG S: -1.96
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2