9-[(5-propylfuran-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464396
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C23H36N2O3/c1-2-3-20-8-9-21(28-20)16-24-14-12-23(13-15-24)11-10-22(27)25(17-23)18-4-6-19(26)7-5-18/h8-9,18-19,26H,2-7,10-17H2,1H3/t18-,19-
• InChIKey: RWFAZMGTBKNSCC-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-propylfuran-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-propylfuran-2-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(5-propyl-2-furyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5107916
• LogD (pH = 7.4): 1.2217587
• Log P: 2.438637
• 摩尔折射率: 111.1121 cm^3
• 极化性: 43.271477 Å^3
• 极化表面积: 56.92 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: 2.99
• LOG S: -4.59
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5