3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 320088
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C21H32N4O2/c1-23-16-21(7-9-22-10-8-21)15-18(23)20(26)25-13-11-24(12-14-25)17-5-3-4-6-19(17)27-2/h3-6,18,22H,7-16H2,1-2H3
• InChIKey: HCHJVORBGPGNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0051455
• LogD (pH = 7.4): -2.780022
• Log P: 1.1099141
• 摩尔折射率: 108.0863 cm^3
• 极化性: 41.844025 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3