2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 593971
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-11-21-17(15(2)19(14)25)12-22-9-7-20(8-10-22)6-5-18(24)23(13-20)16-3-4-16/h11,16H,3-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: GKVVPUKYEDXHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1069314
• LogD (pH = 7.4): 0.6457592
• Log P: 1.2788697
• 摩尔折射率: 99.7935 cm^3
• 极化性: 38.110912 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3