6-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 685905
• 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)CCN(c1ncc(C(=O)N(CC)C)cc1)CC2)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-23(2)20(27)16-4-7-18(22-14-16)24-12-10-21(11-13-24)9-8-19(26)25(15-21)17-5-6-17/h4,7,14,17H,3,5-6,8-13,15H2,1-2H3
• InChIKey: DSZKMEFZTHBRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3753349
• LogD (pH = 7.4): 1.461753
• Log P: 1.462983
• 摩尔折射率: 106.6369 cm^3
• 极化性: 40.056427 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4