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

• ChemBase编号: 423199
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-13-3-5-14(6-4-13)16-11-21(18(22)9-10-24-2)12-17(16)20-19(23)15-7-8-15/h3-6,15-17H,7-12H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: MJCACXTYBDLPEL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3516169
• LogD (pH = 7.4): 2.3516169
• Log P: 2.3516169
• 摩尔折射率: 98.2525 cm^3
• 极化性: 38.208775 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6