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

• ChemBase编号: 460725
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C18H21N3O4/c1-3-4-12-8-21(9-14(12)18(24)25)16(22)11-5-6-13-15(7-11)19-10-20(2)17(13)23/h5-7,10,12,14H,3-4,8-9H2,1-2H3,(H,24,25)/t12-,14-/m1/s1
• InChIKey: HQNHRLYMGUGEPH-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7593193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4760515
• LogD (pH = 7.4): -2.0041747
• Log P: 1.1166216
• 摩尔折射率: 93.9684 cm^3
• 极化性: 34.243935 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4