(3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid

• ChemBase编号: 363827
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1([C@@H](C(=O)O)COCC1)Cc1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(cc(cc1C)C)CN1CCOC[C@@H]1C(=O)O
• InChI: InChI=1S/C15H21NO4/c1-10-6-11(2)14(19-3)12(7-10)8-16-4-5-20-9-13(16)15(17)18/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m1/s1
• InChIKey: JGEGJBNPVDCSFZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid
• IUPAC传统名: (3R)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholine-3-carboxylic acid
• 别名: (3R)-4-(2-methoxy-3,5-dimethylbenzyl)morpholine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0971088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53958994
• LogD (pH = 7.4): -0.80439717
• Log P: 0.7063517
• 摩尔折射率: 76.0507 cm^3
• 极化性: 29.439623 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.82
• LOG S: -4.86
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4