7-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 340993
• 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)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-21-13(3)9-12(2)14(16(21)23)15(22)20-8-6-7-18(11-20)10-19(4)17(24)25-18/h9H,5-8,10-11H2,1-4H3
• InChIKey: DSZDHIJFZWGEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3530695
• LogD (pH = 7.4): 0.3530708
• Log P: 0.35307083
• 摩尔折射率: 94.5273 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2