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

• ChemBase编号: 718557
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C22H34N4O/c1-3-18-6-4-5-7-19(18)25-12-14-26(15-13-25)21(27)20-16-22(17-24(20)2)8-10-23-11-9-22/h4-7,20,23H,3,8-17H2,1-2H3
• InChIKey: IJJUBQVOZRKBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8918872
• LogD (pH = 7.4): -1.664393
• Log P: 2.2255752
• 摩尔折射率: 111.2653 cm^3
• 极化性: 42.939255 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3