2-(cyclopropylmethyl)-9-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 424295
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C18H24F2N4O2/c19-17(20)24-8-4-14(21-24)16(26)22-9-6-18(7-10-22)5-3-15(25)23(12-18)11-13-1-2-13/h4,8,13,17H,1-3,5-7,9-12H2
• InChIKey: IYNBEHFEKARLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6768267
• LogD (pH = 7.4): 1.6768274
• Log P: 1.6768274
• 摩尔折射率: 102.5742 cm^3
• 极化性: 34.366806 Å^3
• 极化表面积: 58.44 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: -0.21
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4