(3S,4R)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 682467
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-23-12-22-18-9-14(7-8-15(18)20(23)26)19(25)24-10-16(17(11-24)21(27)28)13-5-3-2-4-6-13/h2-9,12,16-17H,10-11H2,1H3,(H,27,28)/t16-,17+/m0/s1
• InChIKey: JRXDBSXAHATXFX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7536757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23677827
• LogD (pH = 7.4): -1.7618735
• Log P: 1.3606533
• 摩尔折射率: 104.8614 cm^3
• 极化性: 38.277946 Å^3
• 极化表面积: 90.28 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: 0.4
• LOG S: -2.29
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3