1-(3-chloro-5-methoxybenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 388864
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H21ClN2O3/c1-17(2)9-15(20)4-5-18(10-15)14(19)11-6-12(16)8-13(7-11)21-3/h6-8,20H,4-5,9-10H2,1-3H3
• InChIKey: XBVLZPGMFWHKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-methoxybenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(3-chloro-5-methoxybenzoyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(3-chloro-5-methoxybenzoyl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2778914
• LogD (pH = 7.4): -0.6799793
• Log P: 0.91812474
• 摩尔折射率: 82.9654 cm^3
• 极化性: 31.895473 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: 0.99
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4