2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 668694
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: n1n(c(cc1C)C)CCCN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C24H36N4/c1-20-7-4-8-23(15-20)17-27-11-5-9-24(19-27)10-14-26(18-24)12-6-13-28-22(3)16-21(2)25-28/h4,7-8,15-16H,5-6,9-14,17-19H2,1-3H3
• InChIKey: QCOXWDIPXPFLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): -2.1890218
• LogD (pH = 7.4): 0.32023463
• Log P: 3.5963185
• 摩尔折射率: 130.0225 cm^3
• 极化性: 45.670418 Å^3
• 极化表面积: 24.3 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: 4.43
• LOG S: -4.6
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6