3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 739994
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H27N3O2/c1-3-21-14(2)4-5-15(17(21)23)16(22)20-12-8-18(9-13-20)6-10-19-11-7-18/h4-5,19H,3,6-13H2,1-2H3
• InChIKey: FMMPLJHHRNYHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methylpyridin-2-one
• 别名: 3-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-1-ethyl-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Log P: 0.32455936
• 摩尔折射率: 93.5955 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.906385
• LogD (pH = 7.4): -2.4331863

Provided by Chembridge

• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1