7-(cyclopropylmethyl)-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 520922
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)[nH]c1)CC1CC1
• InChI: InChI=1S/C18H23N3O3/c22-15-5-4-14(10-19-15)16(23)21-9-7-18(12-21)6-1-8-20(17(18)24)11-13-2-3-13/h4-5,10,13H,1-3,6-9,11-12H2,(H,19,22)
• InChIKey: HFXSZMBOPWEOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.587152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17519389
• LogD (pH = 7.4): -0.17543839
• Log P: -0.17518839
• 摩尔折射率: 90.215 cm^3
• 极化性: 34.144035 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: -0.51
• LOG S: -2.48
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3