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

• ChemBase编号: 451675
• 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(c(ccc2)C)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)c1cccc(c1C)C)CCNCC2
• InChI: InChI=1S/C22H34N4O/c1-17-5-4-6-19(18(17)2)25-11-13-26(14-12-25)21(27)20-15-22(16-24(20)3)7-9-23-10-8-22/h4-6,20,23H,7-16H2,1-3H3
• InChIKey: YFIYFQPPGCBDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(2,3-dimethylphenyl)-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): -3.8249452
• LogD (pH = 7.4): -1.595566
• Log P: 2.294428
• 摩尔折射率: 111.7055 cm^3
• 极化性: 42.861538 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2