2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methylpyridine-4-carboxamide

• ChemBase编号: 693814
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)NC)ccn1)CCC2)C1CCCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-22-20(27)16-8-11-23-18(13-16)24-12-4-9-21(14-24)10-7-19(26)25(15-21)17-5-2-3-6-17/h8,11,13,17H,2-7,9-10,12,14-15H2,1H3,(H,22,27)
• InChIKey: NVWBWDSGMIIXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methylpyridine-4-carboxamide
• 别名: 2-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.220178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8658475
• LogD (pH = 7.4): 1.9267057
• Log P: 1.9275438
• 摩尔折射率: 106.0396 cm^3
• 极化性: 40.056896 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3