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

• ChemBase编号: 479182
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(C1CCCC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-18-6-9-19(14-23(18)11-7-16-12-20-15-21-16)8-3-10-22(13-19)17-4-1-2-5-17/h12,15,17H,1-11,13-14H2,(H,20,21)
• InChIKey: KARKCHUJDQRTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.729282
• LogD (pH = 7.4): -1.0048411
• Log P: 1.5098099
• 摩尔折射率: 95.154 cm^3
• 极化性: 37.15427 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4