9-(1,2,4-oxadiazol-3-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 626336
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ncon2)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c23-15-3-1-14(2-4-15)22-12-18(6-5-17(22)24)7-9-21(10-8-18)11-16-19-13-25-20-16/h13-15,23H,1-12H2/t14-,15-
• InChIKey: TUZFLVJESJYFRA-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39175734
• LogD (pH = 7.4): 0.45270464
• Log P: 0.48725954
• 摩尔折射率: 94.5733 cm^3
• 极化性: 36.11649 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3