(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 696980
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)Cc2onc(c2)C)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H22N2O6/c1-11-7-12(27-20-11)8-17(22)21-9-14(15(10-21)19(23)24)13-5-4-6-16(25-2)18(13)26-3/h4-7,14-15H,8-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: PRORWZIHSQXXSA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1035004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7753833
• LogD (pH = 7.4): -2.4616487
• Log P: 0.635204
• 摩尔折射率: 96.0121 cm^3
• 极化性: 36.693638 Å^3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 6