N-[(3R,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 313812
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1)Cc1nc(ccc1)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H25N3OS/c1-12-4-3-5-14(18-12)8-20-9-15(13-6-7-13)16(10-20)19-17(21)11-22-2/h3-5,13,15-16H,6-11H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: NLGFFYLIFGPNLQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.404687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5315621
• LogD (pH = 7.4): 0.9983998
• Log P: 1.240637
• 摩尔折射率: 90.7173 cm^3
• 极化性: 35.78901 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6