3-[(dimethylamino)methyl]-1-(3-hydroxy-4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 792984
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H22N2O4/c1-16(2)9-15(20)6-7-17(10-15)14(19)11-4-5-13(21-3)12(18)8-11/h4-5,8,18,20H,6-7,9-10H2,1-3H3
• InChIKey: RZPCGKNXHAESGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(3-hydroxy-4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(3-hydroxy-4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(3-hydroxy-4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.452218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1802526
• LogD (pH = 7.4): -1.5830554
• Log P: -0.46218306
• 摩尔折射率: 80.1415 cm^3
• 极化性: 30.621473 Å^3
• 极化表面积: 73.24 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: -0.64
• LOG S: -2.11
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4