7-cyclohexyl-2-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 651843
• 分子式: C19H26F2N4O2
• 平均质量: 380.4321464
• 单一同位素质量: 380.20238253
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(n1)C(F)F)C1CCCCC1
• InChI: InChI=1S/C19H26F2N4O2/c20-18(21)25-11-7-15(22-25)16(26)23-12-9-19(13-23)8-4-10-24(17(19)27)14-5-2-1-3-6-14/h7,11,14,18H,1-6,8-10,12-13H2
• InChIKey: XTUVXPNZOXINEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7628841
• LogD (pH = 7.4): 2.7628865
• Log P: 2.7628865
• 摩尔折射率: 107.0972 cm^3
• 极化性: 36.186546 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3