8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 638787
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(no1)C1CCCCC1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21-9-11-22(16-25(21)18-7-8-18)10-4-12-24(15-22)14-19-13-20(23-27-19)17-5-2-1-3-6-17/h13,17-18H,1-12,14-16H2
• InChIKey: WJLWCRYOFQYPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-cyclohexylisoxazol-5-yl)methyl]-2-cyclopropyl-2,8-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): 0.5869265
• LogD (pH = 7.4): 2.3356776
• Log P: 2.9500768
• 摩尔折射率: 105.9332 cm^3
• 极化性: 41.038666 Å^3
• 极化表面积: 49.58 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: 2.83
• LOG S: -4.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4