3-[(dimethylamino)methyl]-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 372191
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H21FN2O3/c1-17(2)9-15(20)7-8-18(10-15)14(19)11-5-4-6-12(16)13(11)21-3/h4-6,20H,7-10H2,1-3H3
• InChIKey: RMDKFBDNVKTQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(3-fluoro-2-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.739234
• LogD (pH = 7.4): -1.141322
• Log P: 0.456782
• 摩尔折射率: 78.377 cm^3
• 极化性: 29.705267 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4