(3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 501383
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H22N2O5/c1-26-13-6-4-5-12(9-13)15-10-22(11-16(15)20(24)25)19(23)18-14-7-2-3-8-17(14)27-21-18/h4-6,9,15-16H,2-3,7-8,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: QNJCNLIOCGMCCW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2456384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0879445
• LogD (pH = 7.4): -0.638354
• Log P: 2.3635368
• 摩尔折射率: 98.1702 cm^3
• 极化性: 36.82021 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4