3,7-dimethyl-11-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 424389
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(ccn1)CN1CC2(N(CCC1)C)CCN(CC2)C)c1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H31N5/c1-23-15-10-21(11-16-23)18-25(14-6-13-24(21)2)17-20-9-12-22-26(20)19-7-4-3-5-8-19/h3-5,7-9,12H,6,10-11,13-18H2,1-2H3
• InChIKey: LNPSQTDTXYDZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-[(2-phenylpyrazol-3-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8939493
• LogD (pH = 7.4): -1.0374125
• Log P: 1.7781163
• 摩尔折射率: 109.0961 cm^3
• 极化性: 42.67657 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 2.52
• LOG S: -2.92
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3