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

• ChemBase编号: 438086
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc([nH]c1)CCCC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C23H38N4O2/c1-2-3-4-21-24-15-18(25-21)16-26-13-11-23(12-14-26)10-9-22(29)27(17-23)19-5-7-20(28)8-6-19/h15,19-20,28H,2-14,16-17H2,1H3,(H,24,25)/t19-,20-
• InChIKey: CGSPHKDNJOLLRK-MXVIHJGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24181223
• LogD (pH = 7.4): 1.375561
• Log P: 1.8874778
• 摩尔折射率: 115.1487 cm^3
• 极化性: 45.062 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6