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

• ChemBase编号: 577966
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)O)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C22H32N4O4/c1-2-23-11-13-24(14-12-23)15-16-26-17-22(30-21(26)29)7-9-25(10-8-22)20(28)18-3-5-19(27)6-4-18/h3-6,27H,2,7-17H2,1H3
• InChIKey: SEVAXEATNDVNCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.773798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.039982
• LogD (pH = 7.4): -0.31846175
• Log P: 0.09942318
• 摩尔折射率: 114.995 cm^3
• 极化性: 44.179096 Å^3
• 极化表面积: 76.56 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.25
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5