(3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 747812
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1oc2c(c1)cc(cc2)C
• InChI: InChI=1S/C22H21NO5/c1-13-7-8-18-14(9-13)10-20(28-18)21(24)23-11-16(17(12-23)22(25)26)15-5-3-4-6-19(15)27-2/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: NVMGIBRVFNSYGG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(5-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.4980235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9474363
• LogD (pH = 7.4): 0.17876011
• Log P: 2.989339
• 摩尔折射率: 103.3463 cm^3
• 极化性: 40.412544 Å^3

Provided by Chembridge

• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.0