N-methyl-2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 440121
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(C(=O)NC)cccn1)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)8-13-24-14-21(10-7-18(24)26)9-5-12-25(15-21)19-17(20(27)22-3)6-4-11-23-19/h4,6,11,16H,5,7-10,12-15H2,1-3H3,(H,22,27)
• InChIKey: MMXOFDLQSGWADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxamide
• 别名: N-methyl-2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.110589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.038508
• LogD (pH = 7.4): 2.181565
• Log P: 2.1837602
• 摩尔折射率: 108.0486 cm^3
• 极化性: 40.782665 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: 2.24
• LOG S: -3.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5