9-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685188
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C22H31N3O4/c1-16-5-6-18(20(27)23(16)2)21(28)24-11-9-22(10-12-24)8-7-19(26)25(15-22)14-17-4-3-13-29-17/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: LCCJGYCJJAXCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.026605163
• LogD (pH = 7.4): -0.026604356
• Log P: -0.026604347
• 摩尔折射率: 111.8678 cm^3
• 极化性: 42.20216 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.15
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3