9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846604
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nnc(o1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H32N4O3/c1-2-17-21-22-18(27-17)13-23-11-9-20(10-12-23)8-7-19(26)24(14-20)15-3-5-16(25)6-4-15/h15-16,25H,2-14H2,1H3/t15-,16-
• InChIKey: OZSXLIXTAGNZDQ-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trans-4-hydroxycyclohexyl)-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): -1.54739
• LogD (pH = 7.4): -0.097780146
• Log P: 0.08994468
• 摩尔折射率: 103.7667 cm^3
• 极化性: 39.707592 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4