11-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 389706
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCN(C2(C1)CCN(CC2)C)C)n1cccn1
• InChI: InChI=1S/C22H33N5O/c1-24-14-8-22(9-15-24)18-26(12-5-11-25(22)2)17-19-16-20(28-3)6-7-21(19)27-13-4-10-23-27/h4,6-7,10,13,16H,5,8-9,11-12,14-15,17-18H2,1-3H3
• InChIKey: KDNQHQWQMWGUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.169023
• LogD (pH = 7.4): -1.2611791
• Log P: 1.700444
• 摩尔折射率: 115.6818 cm^3
• 极化性: 45.16425 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.06
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4