2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 362845
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C24H36N4/c1-19(2)22-8-6-21(7-9-22)15-27-12-5-10-24(17-27)11-13-28(18-24)16-23-14-25-26(4)20(23)3/h6-9,14,19H,5,10-13,15-18H2,1-4H3
• InChIKey: IJGLKYMUSHEZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1412588
• LogD (pH = 7.4): 1.5795372
• Log P: 4.0593286
• 摩尔折射率: 130.2388 cm^3
• 极化性: 45.74754 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.95
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4