6-cyano-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 412860
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCCSC)NC(=O)c1cnc(C#N)cc1
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H24N4OS/c1-24-8-2-7-22-11-16(13-3-4-13)17(12-22)21-18(23)14-5-6-15(9-19)20-10-14/h5-6,10,13,16-17H,2-4,7-8,11-12H2,1H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: MAUWSYFPQWYRAI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4236625
• LogD (pH = 7.4): 0.1534187
• Log P: 1.7941045
• 摩尔折射率: 97.4126 cm^3
• 极化性: 37.48842 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.702558
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4