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

• ChemBase编号: 502425
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(no1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2onc(n2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-14-20-17(26-21-14)12-22-10-8-19(9-11-22)7-6-18(25)23(13-19)15-2-4-16(24)5-3-15/h15-16,24H,2-13H2,1H3/t15-,16-
• InChIKey: SXIFBLKNXYIEEF-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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): -0.9120991
• LogD (pH = 7.4): 0.53800106
• Log P: 0.72512585
• 摩尔折射率: 99.014 cm^3
• 极化性: 37.87337 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: 0.57
• LOG S: -2.33
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3