(3R,4R)-3,4-dimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 346765
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c1-13-11-19(12-17(13,2)21)16(20)14-5-3-4-6-15(14)18-7-9-22-10-8-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: WBHZKYLJWFGGPZ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[2-(4-morpholinyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1787814
• LogD (pH = 7.4): 1.1787816
• Log P: 1.1787817
• 摩尔折射率: 86.3464 cm^3
• 极化性: 32.580666 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2