11-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 692663
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C22H33N5/c1-18-14-19(2)20(21(15-18)27-13-4-8-24-27)16-26-12-5-11-25(3)22(17-26)6-9-23-10-7-22/h4,8,13-15,23H,5-7,9-12,16-17H2,1-3H3
• InChIKey: YXMWYQQELVTJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.227422
• LogD (pH = 7.4): -0.8823169
• Log P: 2.50191
• 摩尔折射率: 114.0063 cm^3
• 极化性: 44.362755 Å^3
• 极化表面积: 36.33 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: 3.05
• LOG S: -3.48
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3