6-methyl-2-{[(3R,4S)-1-(oxane-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 825302
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@@H](Nc2c(C#N)ccc(n2)C)C1)C(C)C
• Canonical SMILES: N#Cc1ccc(nc1N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1CCOCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)17-11-24(20(25)15-6-8-26-9-7-15)12-18(17)23-19-16(10-21)5-4-14(3)22-19/h4-5,13,15,17-18H,6-9,11-12H2,1-3H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: VYEFWHPLJXHMFC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(3R,4S)-1-(oxane-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-4-isopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino}-6-methylpyridine-3-carbonitrile
• 别名: 2-{[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]amino}-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.018688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6292118
• LogD (pH = 7.4): 1.6358479
• Log P: 1.6359333
• 摩尔折射率: 101.8951 cm^3
• 极化性: 38.558575 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4