(3S,4R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 361078
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H21NO4/c1-13-8-9-19-16(10-13)14(2)20(27-19)21(24)23-11-17(18(12-23)22(25)26)15-6-4-3-5-7-15/h3-10,17-18H,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: LNAQIINZNBJHLI-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7058673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8023977
• LogD (pH = 7.4): 1.024646
• Log P: 3.6604319
• 摩尔折射率: 101.9243 cm^3
• 极化性: 39.654057 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3