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

• ChemBase编号: 400695
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC3(N(CCC2)C)CCN(CC3)C)ccc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H35N5/c1-19-15-20(2)28(24-19)22-8-5-7-21(16-22)17-27-12-6-11-26(4)23(18-27)9-13-25(3)14-10-23/h5,7-8,15-16H,6,9-14,17-18H2,1-4H3
• InChIKey: MPUQNWZMOOTXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[3-(3,5-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8550591
• LogD (pH = 7.4): -0.92286885
• Log P: 2.1890466
• 摩尔折射率: 118.9598 cm^3
• 极化性: 46.203888 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: 3.44
• LOG S: -3.91
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3