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

• ChemBase编号: 839091
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H33N5O2/c1-2-24-15-21-22-18(24)13-23-11-9-20(10-12-23)8-7-19(27)25(14-20)16-3-5-17(26)6-4-16/h15-17,26H,2-14H2,1H3/t16-,17-
• InChIKey: NZNQOZJYMPWFIV-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-ethyl-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-ethyl-1,2,4-triazol-3-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-4H-1,2,4-triazol-3-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): -1.7663816
• LogD (pH = 7.4): -0.37243325
• Log P: -0.21353328
• 摩尔折射率: 106.5898 cm^3
• 极化性: 40.512848 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4