N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 383329
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-12-3-5-13(6-4-12)15-9-20(17(21)11-23-2)10-16(15)19-18(22)14-7-8-14/h3-6,14-16H,7-11H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: VVVSOODZZMZCMR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(methylthio)acetyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.647276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9070481
• LogD (pH = 7.4): 1.9070482
• Log P: 1.9070482
• 摩尔折射率: 93.6515 cm^3
• 极化性: 36.370754 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5