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

• ChemBase编号: 702657
• 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(CC2)CCCn1cncc1)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)CCCn2cncc2)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c26-19-4-2-18(3-5-19)25-16-21(7-6-20(25)27)8-13-23(14-9-21)11-1-12-24-15-10-22-17-24/h10,15,17-19,26H,1-9,11-14,16H2/t18-,19-
• InChIKey: AREHKXCAYDSNOU-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3366737
• LogD (pH = 7.4): -1.738939
• Log P: 0.45415148
• 摩尔折射率: 106.6398 cm^3
• 极化性: 41.38153 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5