N-ethyl-6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 845115
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)NCC)cc1)CCC2)C(C)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-21-19(26)16-6-7-17(22-12-16)23-11-5-9-20(13-23)10-8-18(25)24(14-20)15(2)3/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: IWXTXKOPHLTWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxamide
• 别名: N-ethyl-6-(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinamide

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): 1.6144322
• LogD (pH = 7.4): 1.701788
• Log P: 1.7030329
• 摩尔折射率: 103.5424 cm^3
• 极化性: 38.94192 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4