8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 560460
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)O)CC2)CCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c25-19-8-6-18(7-9-19)20(26)23-14-11-22(12-15-23)16-24(21(27)28-22)13-10-17-4-2-1-3-5-17/h1-9,25H,10-16H2
• InChIKey: WHWPNDTXBBJUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.462014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6055717
• LogD (pH = 7.4): 2.5701776
• Log P: 2.6060426
• 摩尔折射率: 105.5448 cm^3
• 极化性: 40.384674 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: 2.5
• LOG S: -3.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4