9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 716627
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c([nH]nc1C)C)CN1CCC2(CCC1)CCNCC2
• Canonical SMILES: Cc1[nH]nc(c1CN1CCCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C16H28N4/c1-13-15(14(2)19-18-13)12-20-10-3-4-16(7-11-20)5-8-17-9-6-16/h17H,3-12H2,1-2H3,(H,18,19)
• InChIKey: QIHUDPYDCUADSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 15.047321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9297423
• LogD (pH = 7.4): -2.7351308
• Log P: 1.2918148
• 摩尔折射率: 85.0262 cm^3
• 极化性: 32.51776 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 1.96
• LOG S: -1.88
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2