2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 534350
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C23H34N4/c1-4-27-16-22(20(3)24-27)15-26-12-10-23(18-26)9-6-11-25(17-23)14-21-8-5-7-19(2)13-21/h5,7-8,13,16H,4,6,9-12,14-15,17-18H2,1-3H3
• InChIKey: RAJBLHGRNFHHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(3-methylbenzyl)-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): -1.5516422
• LogD (pH = 7.4): 1.1041288
• Log P: 3.6163576
• 摩尔折射率: 125.2796 cm^3
• 极化性: 43.9017 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: 4.17
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4