(3S,4R)-1-(4-oxo-4H-chromene-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 569950
• 分子式: C21H17NO5
• 平均质量: 363.36338
• 单一同位素质量: 363.11067265
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cccc3)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H17NO5/c23-17-10-19(27-18-9-5-4-8-14(17)18)20(24)22-11-15(16(12-22)21(25)26)13-6-2-1-3-7-13/h1-10,15-16H,11-12H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: UTLVKYIRCYUKFQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-oxo-4H-chromene-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-oxochromene-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-oxo-4H-chromen-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7762127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49556577
• LogD (pH = 7.4): -1.0524042
• Log P: 2.2207427
• 摩尔折射率: 98.4025 cm^3
• 极化性: 37.266148 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.38
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3