6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 579689
• 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(c1ncc(C(=O)NCC)cc1)CCC2)CC1CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-2-22-20(27)17-6-7-18(23-12-17)24-11-3-9-21(14-24)10-8-19(26)25(15-21)13-16-4-5-16/h6-7,12,16H,2-5,8-11,13-15H2,1H3,(H,22,27)
• InChIKey: ZVGSPDNIMIZBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.618933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6216263
• LogD (pH = 7.4): 1.7089822
• Log P: 1.7102271
• 摩尔折射率: 106.317 cm^3
• 极化性: 40.05659 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: 2.23
• LOG S: -3.81
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5