7-(2-methoxyethyl)-2-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 701461
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cc(=O)n(cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H25N3O4/c1-19-8-4-14(12-15(19)22)16(23)21-9-6-18(13-21)5-3-7-20(17(18)24)10-11-25-2/h4,8,12H,3,5-7,9-11,13H2,1-2H3
• InChIKey: XELCJZSVGRWPFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7790664
• LogD (pH = 7.4): -0.77906513
• Log P: -0.77906513
• 摩尔折射率: 94.2132 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.15
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4