3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 597644
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cncn1C1CCCC1)CCNCC2
• InChI: InChI=1S/C16H23N5O2/c22-14-16(5-7-17-8-6-16)19-15(23)20(14)10-13-9-18-11-21(13)12-3-1-2-4-12/h9,11-12,17H,1-8,10H2,(H,19,23)
• InChIKey: JVXFNMVGVBYDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-cyclopentylimidazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.4712105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.93766
• LogD (pH = 7.4): -2.8024437
• Log P: -0.44640043
• 摩尔折射率: 84.8938 cm^3
• 极化性: 32.795315 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3