N-cyclopropyl-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxamide

• ChemBase编号: 482702
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)NC3CC3)ccn1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)13-25-14-21(12-19(25)26)6-9-24(10-7-21)18-11-16(5-8-22-18)20(27)23-17-3-4-17/h5,8,11,15,17H,3-4,6-7,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: OLCDFRLWSKYTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6215894
• LogD (pH = 7.4): 1.6814109
• Log P: 1.6822336
• 摩尔折射率: 106.1348 cm^3
• 极化性: 40.05687 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.89
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5