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

• ChemBase编号: 337997
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)CC1OCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H28N2O4/c24-17-5-3-16(4-6-17)20(26)22-11-9-21(10-12-22)8-7-19(25)23(15-21)14-18-2-1-13-27-18/h3-6,18,24H,1-2,7-15H2
• InChIKey: PWEDUVLBZQYWFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2703342
• LogD (pH = 7.4): 1.2349502
• Log P: 1.2708052
• 摩尔折射率: 102.3275 cm^3
• 极化性: 39.28457 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3