2-[9-(3-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 720632
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)O)CC2)CC(=O)N
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C19H25N3O5/c1-27-15-3-2-13(10-14(15)23)18(26)21-8-6-19(7-9-21)5-4-17(25)22(12-19)11-16(20)24/h2-3,10,23H,4-9,11-12H2,1H3,(H2,20,24)
• InChIKey: BMMJBDGPNGZDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(3-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: 2-[9-(3-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: 2-[9-(3-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.267727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6344881
• LogD (pH = 7.4): -0.64022094
• Log P: -0.6344143
• 摩尔折射率: 98.4428 cm^3
• 极化性: 37.587177 Å^3
• 极化表面积: 113.17 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.78
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 4