2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methylpyridine-4-carboxamide

• ChemBase编号: 634049
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)NC)ccn1)CCC2)CCN(C)C
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N5O2/c1-21-19(27)16-6-9-22-17(13-16)24-10-4-7-20(14-24)8-5-18(26)25(15-20)12-11-23(2)3/h6,9,13H,4-5,7-8,10-12,14-15H2,1-3H3,(H,21,27)
• InChIKey: PETNTXHEVIWVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3248858
• LogD (pH = 7.4): -0.5087145
• Log P: 0.59148645
• 摩尔折射率: 107.6455 cm^3
• 极化性: 40.470837 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.88
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5