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

• ChemBase编号: 789612
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)17-6-5-16(19(26)22-17)20(27)23-11-9-21(10-12-23)8-7-18(25)24(13-21)15-3-4-15/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,22,26)
• InChIKey: AHCRYDITYLNNJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68418723
• LogD (pH = 7.4): 0.6839947
• Log P: 0.68419033
• 摩尔折射率: 104.9232 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 69.72 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: 0.56
• LOG S: -2.39
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3