4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 616100
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc(C(=O)N2CC(C(=O)O)OCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C18H24N4O4/c23-16(22-9-10-26-14(11-22)17(24)25)15-12-5-1-2-6-13(12)19-18(20-15)21-7-3-4-8-21/h14H,1-11H2,(H,24,25)
• InChIKey: UBUNYQMKUQFRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1457016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6659864
• LogD (pH = 7.4): -1.7405362
• Log P: 1.4018363
• 摩尔折射率: 95.1005 cm^3
• 极化性: 35.43812 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3