2-butyl-8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 730827
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccn(c(=O)c2)CC)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-3-5-11-23-15-21(10-7-18(23)25)9-6-12-24(16-21)20(27)17-8-13-22(4-2)19(26)14-17/h8,13-14H,3-7,9-12,15-16H2,1-2H3
• InChIKey: VLFHNRUMTSNQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(1-ethyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-ethyl-2-oxo-1,2-dihydro-4-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): 1.0371569
• LogD (pH = 7.4): 1.0371591
• Log P: 1.0371591
• 摩尔折射率: 106.1871 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5