2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 524382
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(ccc1C#N)C(C)C)CC2)C1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C(C)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)18-6-3-16(13-22)20(23-18)24-11-9-21(10-12-24)8-7-19(26)25(14-21)17-4-5-17/h3,6,15,17H,4-5,7-12,14H2,1-2H3
• InChIKey: ZLEPFWYLSWRSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-6-isopropylpyridine-3-carbonitrile
• 别名: 2-(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.036954
• LogD (pH = 7.4): 3.039143
• Log P: 3.0391712
• 摩尔折射率: 102.531 cm^3
• 极化性: 38.97003 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3