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

• ChemBase编号: 850100
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nc(n[nH]1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)Cc2[nH]nc(n2)C)CCC1=O
• InChI: InChI=1S/C20H31N5O3/c1-14-21-17(23-22-14)12-19(28)24-10-8-20(9-11-24)7-6-18(27)25(13-20)15-2-4-16(26)5-3-15/h15-16,26H,2-13H2,1H3,(H,21,22,23)/t15-,16-
• InChIKey: SQFSNLDKYJTDKF-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.851484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19014275
• LogD (pH = 7.4): 0.17575367
• Log P: 0.19041461
• 摩尔折射率: 105.7901 cm^3
• 极化性: 40.231205 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -0.27
• LOG S: -3.12
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3