N-ethyl-2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase编号: 430469
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-20-18(25)15-7-10-21-16(12-15)23-11-5-8-19(14-23)9-6-17(24)22(4-2)13-19/h7,10,12H,3-6,8-9,11,13-14H2,1-2H3,(H,20,25)
• InChIKey: FEGCAKGNMLBBTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2255843
• LogD (pH = 7.4): 1.2856318
• Log P: 1.2864579
• 摩尔折射率: 99.1236 cm^3
• 极化性: 37.103962 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: -0.67
• LOG S: -2.45
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4