2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxopyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 369634
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C21H31N5O3/c1-16(26-9-2-3-19(26)28)20(29)24-11-7-21(8-12-24)6-4-18(27)25(14-21)10-5-17-13-22-15-23-17/h13,15-16H,2-12,14H2,1H3,(H,22,23)
• InChIKey: IRPNAGNCNOQAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxopyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxopyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxopyrrolidin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6487658
• LogD (pH = 7.4): -0.911751
• Log P: -0.8597451
• 摩尔折射率: 108.2554 cm^3
• 极化性: 41.77606 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.1
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5