2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 826420
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCCC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)CN1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-18-4-7-20(15-25(18)11-5-17-12-21-16-22-17)6-3-10-24(14-20)19(27)13-23-8-1-2-9-23/h12,16H,1-11,13-15H2,(H,21,22)
• InChIKey: SKUOGYQEIYRJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrrolidin-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4563575
• LogD (pH = 7.4): -0.97366977
• Log P: -0.32070172
• 摩尔折射率: 103.982 cm^3
• 极化性: 40.2192 Å^3
• 极化表面积: 72.54 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: 0.55
• LOG S: -2.39
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5