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

• ChemBase编号: 354022
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)CCCn1cncc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1
• InChI: InChI=1S/C22H34N4O3/c27-19-4-2-18(3-5-19)21(29)25-13-8-22(9-14-25)7-6-20(28)26(16-22)12-1-11-24-15-10-23-17-24/h10,15,17-19,27H,1-9,11-14,16H2/t18-,19+
• InChIKey: XVEXOKUMLCFLAQ-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53756016
• LogD (pH = 7.4): -0.07338773
• Log P: -0.004722509
• 摩尔折射率: 111.099 cm^3
• 极化性: 43.005352 Å^3
• 极化表面积: 78.67 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: 0.38
• LOG S: -2.46
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5