8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 587022
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-22-14-19(11-18(22)24)6-8-23(9-7-19)13-16-12-20-17(21-16)10-15-4-2-3-5-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: YSXYAKHTFAGYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.259268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7062133
• LogD (pH = 7.4): 0.87532264
• Log P: 1.2982188
• 摩尔折射率: 95.2114 cm^3
• 极化性: 37.074696 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: 1.16
• LOG S: -2.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4