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

• ChemBase编号: 638389
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1C[C@@H](C(=O)O)CCC1)cc2
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H17N3O4/c1-18-9-17-13-7-10(4-5-12(13)15(18)21)14(20)19-6-2-3-11(8-19)16(22)23/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,22,23)/t11-/m0/s1
• InChIKey: YDXRSMBAINXHID-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5996258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.448927
• LogD (pH = 7.4): -2.8777542
• Log P: 0.27624485
• 摩尔折射率: 84.8958 cm^3
• 极化性: 30.588167 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.9
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2