(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 432472
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN1Cc2ccccc2N(C1=O)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-20-8-13-4-2-3-5-16(13)22(19(20)26)11-17(23)21-9-14(12-6-7-12)15(10-21)18(24)25/h2-5,12,14-15H,6-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: QSSHAWMUHXMSBD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-2-oxo-3,4-dihydro-1(2H)-quinazolinyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8516116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1766323
• LogD (pH = 7.4): -2.7621846
• Log P: 0.4757331
• 摩尔折射率: 94.2077 cm^3
• 极化性: 36.189037 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.18
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4