6-{[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 624170
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncc(C#N)cc1)C1CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C17H22N4OS/c1-23-7-6-17(22)21-10-14(13-3-4-13)15(11-21)20-16-5-2-12(8-18)9-19-16/h2,5,9,13-15H,3-4,6-7,10-11H2,1H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: TVTCYANGTRDAAQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 6-({(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.237345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6773304
• LogD (pH = 7.4): 1.6779666
• Log P: 1.6779747
• 摩尔折射率: 93.8319 cm^3
• 极化性: 35.474293 Å^3
• 极化表面积: 69.02 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: 2.39
• LOG S: -3.92
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6