3-(cyclopropylmethyl)-1-(2-oxo-1,2-dihydroquinazoline-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 844127
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1nc(=O)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H21N3O4/c23-16(15-13-4-1-2-5-14(13)20-18(26)21-15)22-9-3-8-19(11-22,17(24)25)10-12-6-7-12/h1-2,4-5,12H,3,6-11H2,(H,24,25)(H,20,21,26)
• InChIKey: IOQOPMAKYROZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2-oxo-1,2-dihydroquinazoline-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2-oxo-1H-quinazoline-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(2-oxo-1,2-dihydroquinazolin-4-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9275794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.532843
• LogD (pH = 7.4): -1.0880353
• Log P: 2.1119795
• 摩尔折射率: 95.0454 cm^3
• 极化性: 35.76865 Å^3
• 极化表面积: 99.07 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: 2
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4