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

• ChemBase编号: 860705
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-14-11-22-19(24)15-23-12-9-21(10-13-23)8-7-20(27)25(16-21)17-3-5-18(26)6-4-17/h11,14,17-18,26H,2-10,12-13,15-16H2,1H3/t17-,18-
• InChIKey: LDSXIWWDHLWIBE-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethylimidazol-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-imidazol-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0867379
• LogD (pH = 7.4): 0.42681003
• Log P: 0.7469184
• 摩尔折射率: 106.3736 cm^3
• 极化性: 41.378986 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4