9-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 401928
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cc(C)c([nH]c2=O)C)CCC1=O)O
• InChI: InChI=1S/C20H29N3O4/c1-13-10-16(18(26)21-15(13)3)19(27)22-8-6-20(7-9-22)5-4-17(25)23(12-20)11-14(2)24/h10,14,24H,4-9,11-12H2,1-3H3,(H,21,26)
• InChIKey: KXJKKDZZQCTOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.002604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6990372
• LogD (pH = 7.4): -0.69913125
• Log P: -0.69903517
• 摩尔折射率: 103.7095 cm^3
• 极化性: 39.181156 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3