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

• ChemBase编号: 833266
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2ccc(n(c2=O)C)C)CCC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)23-13-20(8-7-17(23)24)9-11-22(12-10-20)19(26)16-6-5-15(3)21(4)18(16)25/h5-6,14H,7-13H2,1-4H3
• InChIKey: VNBSGIYBKOFNTM-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-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32818878
• LogD (pH = 7.4): 0.32818958
• Log P: 0.3281896
• 摩尔折射率: 102.7805 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2