2-cyclopropyl-9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 624003
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C3CC3)CC(C2)c2ccccc2)CC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C24H34N4/c1-19-22(15-25-26(19)2)16-27-12-10-24(11-13-27)14-21(20-6-4-3-5-7-20)17-28(18-24)23-8-9-23/h3-7,15,21,23H,8-14,16-18H2,1-2H3
• InChIKey: DHUYSSVVEHSDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.615391
• LogD (pH = 7.4): 0.31082994
• Log P: 3.3428488
• 摩尔折射率: 127.9682 cm^3
• 极化性: 45.013634 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4