8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 744927
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC2(CC1)CNC(=O)O2)C
• InChI: InChI=1S/C18H25N3O4/c1-4-21-13(3)10-12(2)14(16(21)23)15(22)20-8-5-6-18(7-9-20)11-19-17(24)25-18/h10H,4-9,11H2,1-3H3,(H,19,24)
• InChIKey: JVIVGTQFMRHXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18935312
• LogD (pH = 7.4): 0.18935327
• Log P: 0.18935448
• 摩尔折射率: 94.496 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.57
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 2