9-cyclopropanecarbonyl-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 616329
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC2(N(CC1)C)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(C1CC1)N1CCC2(CC1)CN(CCN2C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C21H33N5O/c1-23-11-12-25(14-18-13-22-24(2)19(18)16-3-4-16)15-21(23)7-9-26(10-8-21)20(27)17-5-6-17/h13,16-17H,3-12,14-15H2,1-2H3
• InChIKey: LWIOWAJBJASJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-cyclopropanecarbonyl-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-cyclopropanecarbonyl-4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(cyclopropylcarbonyl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1979637
• LogD (pH = 7.4): -0.46914834
• Log P: 0.77021825
• 摩尔折射率: 118.9084 cm^3
• 极化性: 41.46713 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4