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

• ChemBase编号: 665889
• 分子式: C24H40N4O2S
• 平均质量: 448.665
• 单一同位素质量: 448.28719754
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(cc1)SC
• InChI: InChI=1S/C24H40N4O2S/c1-4-12-27-13-9-21(10-14-27)28-18-20(16-23(28)24(29)25-11-15-30-2)26-17-19-5-7-22(31-3)8-6-19/h5-8,20-21,23,26H,4,9-18H2,1-3H3,(H,25,29)/t20-,23+/m1/s1
• InChIKey: GUFWGEYSIOVTRU-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.092492
• 摩尔折射率: 130.9666 cm^3
• 极化性: 51.544758 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.516561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.416339
• LogD (pH = 7.4): -1.8378623

Provided by Chembridge

• Log P: 2.98
• LOG S: -2.31
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2