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

• ChemBase编号: 784504
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccc(=O)[nH]c2)CCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-22-9-5-16(13-22)24-14-20(6-4-18(24)26)7-10-23(11-8-20)19(27)15-2-3-17(25)21-12-15/h2-3,12,16H,4-11,13-14H2,1H3,(H,21,25)
• InChIKey: NLDGTHCFNQAXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.588934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6921535
• LogD (pH = 7.4): -1.9182545
• Log P: -1.056285
• 摩尔折射率: 103.4079 cm^3
• 极化性: 39.343773 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.31
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2