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

• ChemBase编号: 824643
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H32N4O/c1-2-19-4-6-20(7-5-19)15-26-12-3-10-23(16-26)11-8-22(28)27(17-23)13-9-21-14-24-18-25-21/h4-7,14,18H,2-3,8-13,15-17H2,1H3,(H,24,25)
• InChIKey: FLMGAKKNVMITMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1438043
• LogD (pH = 7.4): 1.1944174
• Log P: 2.8375711
• 摩尔折射率: 112.9956 cm^3
• 极化性: 43.721508 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6