1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 516353
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C23H38N4O/c1-25-17-21(16-24-25)8-9-22(28)27-15-12-23(19-27)11-5-13-26(18-23)14-10-20-6-3-2-4-7-20/h16-17,20H,2-15,18-19H2,1H3
• InChIKey: OGXVRCXORVLOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -0.2823511
• LogD (pH = 7.4): 0.80089283
• Log P: 3.1525128
• 摩尔折射率: 125.6902 cm^3
• 极化性: 44.435677 Å^3
• 极化表面积: 41.37 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: 3.03
• LOG S: -4.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6