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

• ChemBase编号: 525653
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(cnn1)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)Cc2nncn2C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-22-14-20-21-17(22)12-23-10-8-19(9-11-23)7-6-18(26)24(13-19)15-2-4-16(25)5-3-15/h14-16,25H,2-13H2,1H3/t15-,16-
• InChIKey: HCWYRDHYUVFTJA-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(4-methyl-4H-1,2,4-triazol-3-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): -2.0784655
• LogD (pH = 7.4): -0.7154972
• Log P: -0.5703412
• 摩尔折射率: 101.8412 cm^3
• 极化性: 38.67612 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: 0.19
• LOG S: -3.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3