11-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 483163
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: CN1CCCN(CC21CCNCC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H35N5/c1-24-12-5-13-25(16-20(24)8-10-21-11-9-20)15-18-14-22-23-19(18)17-6-3-2-4-7-17/h14,17,21H,2-13,15-16H2,1H3,(H,22,23)
• InChIKey: PQGHRNYEAAYSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 14.783412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7942832
• LogD (pH = 7.4): -1.4500984
• Log P: 1.9383051
• 摩尔折射率: 105.0433 cm^3
• 极化性: 40.765533 Å^3
• 极化表面积: 47.19 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: 2
• Log P: 2.85
• LOG S: -3.15
• 极化表面积: 47.19 Å^2
• 可自由旋转的化学键: 3