9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 840777
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)CCc2n[nH]c(n2)C)CCC1=O
• InChI: InChI=1S/C20H32N6O2/c1-15-21-17(23-22-15)3-4-18(27)25-11-8-20(9-12-25)7-5-19(28)26(14-20)16-6-10-24(2)13-16/h16H,3-14H2,1-2H3,(H,21,22,23)
• InChIKey: YSNNAPFOCHMWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.179217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8918128
• LogD (pH = 7.4): -1.1082482
• Log P: -0.5335366
• 摩尔折射率: 108.2413 cm^3
• 极化性: 41.11035 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.13
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4