(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 434330
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C25H33N3O2S/c1-30-12-11-26-25(29)24-15-21(27-16-18-7-9-23(31-2)10-8-18)17-28(24)22-13-19-5-3-4-6-20(19)14-22/h3-10,21-22,24,27H,11-17H2,1-2H3,(H,26,29)/t21-,24-/m0/s1
• InChIKey: PJQVXWFENNRGSF-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.519829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0601703
• LogD (pH = 7.4): 1.5074115
• Log P: 3.2991457
• 摩尔折射率: 128.5903 cm^3
• 极化性: 50.252804 Å^3
• 极化表面积: 53.6 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: 3.74
• LOG S: -3.99
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7