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

• ChemBase编号: 496332
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2nc(nn2C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-15-21-18(23(2)22-15)13-24-11-9-20(10-12-24)8-7-19(27)25(14-20)16-3-5-17(26)6-4-16/h16-17,26H,3-14H2,1-2H3/t16-,17-
• InChIKey: ODXKMTOOCDNPBG-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -0.8836
• LogD (pH = 7.4): 0.46557894
• Log P: 0.60464555
• 摩尔折射率: 116.4754 cm^3
• 极化性: 40.426346 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3