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

• ChemBase编号: 608187
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-15-12-21-18(22-15)13-23-10-8-20(9-11-23)7-6-19(26)24(14-20)16-2-4-17(25)5-3-16/h12,16-17,25H,2-11,13-14H2,1H3,(H,21,22)/t16-,17-
• InChIKey: AJXCHWBKNDAFSY-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4856384
• LogD (pH = 7.4): 0.03550196
• Log P: 0.29780453
• 摩尔折射率: 101.3198 cm^3
• 极化性: 39.54457 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.59
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3