9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 495602
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)14-15-5-3-6-16(13-15)18(23)21-10-8-19(9-11-21)17(22)7-4-12-24-19/h3,5-6,13,17,22H,4,7-12,14H2,1-2H3
• InChIKey: ZVOSFZCWKIJLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{3-[(dimethylamino)methyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8324237
• LogD (pH = 7.4): -0.05998353
• Log P: 0.87305236
• 摩尔折射率: 95.3411 cm^3
• 极化性: 36.63546 Å^3
• 极化表面积: 53.01 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: 0.37
• LOG S: -1.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3