2-(cyclopropylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827892
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1)C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)15-21-13(26-22-15)10-23-7-5-16(6-8-23)4-3-14(25)24(11-16)9-12-1-2-12/h12H,1-11H2
• InChIKey: FYOUKXNGGFKADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3621006
• LogD (pH = 7.4): 2.1598556
• Log P: 2.190146
• 摩尔折射率: 89.2825 cm^3
• 极化性: 33.036907 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5