(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 427933
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc2c(occ2)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H21NO4/c1-25-17-4-2-3-15(10-17)18-12-22(13-19(18)21(23)24)11-14-5-6-20-16(9-14)7-8-26-20/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: RVAHSYDQWRWMOK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8097339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46320915
• LogD (pH = 7.4): 0.46739826
• Log P: 0.46908182
• 摩尔折射率: 98.0985 cm^3
• 极化性: 39.168964 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.76
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5