2-{[(3R,4S)-4-cyclopropyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 596747
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C[C@@H]([C@@H](Nc2c(C#N)cccn2)C1)C1CC1)CC(=O)N1CCCCC1
• Canonical SMILES: N#Cc1cccnc1N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c21-11-16-5-4-8-22-20(16)23-18-13-24(12-17(18)15-6-7-15)14-19(26)25-9-2-1-3-10-25/h4-5,8,15,17-18H,1-3,6-7,9-10,12-14H2,(H,22,23)/t17-,18+/m1/s1
• InChIKey: SGVRLYSIMWKLFV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-4-cyclopropyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-4-cyclopropyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 2-({(3R*,4S*)-4-cyclopropyl-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.87766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7697962
• LogD (pH = 7.4): 0.92000186
• Log P: 1.361696
• 摩尔折射率: 102.3217 cm^3
• 极化性: 38.735176 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.37
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5