7-(cyclohexylmethyl)-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 617567
• 分子式: C22H38N4
• 平均质量: 358.56392
• 单一同位素质量: 358.30964724
• SMILES: c1(c(n(nc1)CC)C)CN1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C22H38N4/c1-3-26-19(2)21(14-23-26)16-25-13-11-22(18-25)10-7-12-24(17-22)15-20-8-5-4-6-9-20/h14,20H,3-13,15-18H2,1-2H3
• InChIKey: BIZPLUFECWEKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7836941
• LogD (pH = 7.4): 0.20906587
• Log P: 3.5609374
• 摩尔折射率: 121.929 cm^3
• 极化性: 42.85127 Å^3
• 极化表面积: 24.3 Å^2