N-[(3R,4S)-1-(3-cyano-6-methylpyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 718551
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H]([C@H](C1)NC(=O)CSC)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H22N4OS/c1-11-3-4-13(7-18)17(19-11)21-8-14(12-5-6-12)15(9-21)20-16(22)10-23-2/h3-4,12,14-15H,5-6,8-10H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: BFXUESVWLMGUDK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7716929
• LogD (pH = 7.4): 1.7763066
• Log P: 1.7763659
• 摩尔折射率: 93.1605 cm^3
• 极化性: 35.402657 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5