7-(cyclohexylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 518971
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC2(C(=O)N(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1)C
• InChI: InChI=1S/C23H36N4O/c1-3-12-27-17-21(19(2)24-27)16-25-14-11-23(18-25)10-7-13-26(22(23)28)15-20-8-5-4-6-9-20/h3,17,20H,1,4-16,18H2,2H3
• InChIKey: YJBIJLFLCUSKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.004573365
• LogD (pH = 7.4): 1.5040152
• Log P: 3.2713149
• 摩尔折射率: 125.6162 cm^3
• 极化性: 44.193245 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6