2-ethyl-9-(2-hydroxy-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 500836
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(cc(cc1)OC)O
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc(cc2O)OC)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-3-20-13-19(7-6-17(20)23)8-10-21(11-9-19)18(24)15-5-4-14(25-2)12-16(15)22/h4-5,12,22H,3,6-11,13H2,1-2H3
• InChIKey: VRNSEYMEIUSBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-hydroxy-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-hydroxy-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-hydroxy-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7002475
• LogD (pH = 7.4): 1.6214179
• Log P: 1.701353
• 摩尔折射率: 95.2846 cm^3
• 极化性: 36.319817 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
• Acid pKa: 8.090459

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3