7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 487231
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H33N5/c1-5-9-24-17(2)18(14-20-24)15-23-12-7-19(8-13-23)16-21(3)10-6-11-22(19)4/h5,14H,1,6-13,15-16H2,2-4H3
• InChIKey: IEDKGUMRKZFVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-7,11-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): -5.075787
• LogD (pH = 7.4): -1.9684294
• Log P: 1.130968
• 摩尔折射率: 114.0727 cm^3
• 极化性: 39.419373 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.15
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4