2-butyl-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 348918
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cccn(c2=O)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-3-4-12-22-14-20(10-8-17(22)24)9-6-13-23(15-20)19(26)16-7-5-11-21(2)18(16)25/h5,7,11H,3-4,6,8-10,12-15H2,1-2H3
• InChIKey: PGNKUDJDJHKBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(1-methyl-2-oxopyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8325387
• LogD (pH = 7.4): 0.8325404
• Log P: 0.8325404
• 摩尔折射率: 101.5136 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4