9-[2-(4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 648404
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)O)CC2)CC1OCCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H30N2O4/c25-18-5-3-17(4-6-18)14-21(27)23-11-9-22(10-12-23)8-7-20(26)24(16-22)15-19-2-1-13-28-19/h3-6,19,25H,1-2,7-16H2
• InChIKey: DTCAWYZEZLXIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-hydroxyphenyl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.250927
• LogD (pH = 7.4): 1.2475337
• Log P: 1.2509707
• 摩尔折射率: 106.3789 cm^3
• 极化性: 41.333324 Å^3
• 极化表面积: 70.08 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: 0.91
• LOG S: -2.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4