2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 604787
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H28N6O2/c1-22-20(29)17-3-2-9-24-19(17)26-11-7-21(8-12-26)6-4-18(28)27(14-21)10-5-16-13-23-15-25-16/h2-3,9,13,15H,4-8,10-12,14H2,1H3,(H,22,29)(H,23,25)
• InChIKey: RAMJMBMEEXPAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.061323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5944302
• LogD (pH = 7.4): 0.28719297
• Log P: 0.3414222
• 摩尔折射率: 111.525 cm^3
• 极化性: 41.687023 Å^3
• 极化表面积: 94.22 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: 2
• Log P: 0.03
• LOG S: -3.43
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5