methyl (2S)-2-phenyl-2-{[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]formamido}acetate

• ChemBase编号: 396574
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(C(=O)N[C@H](C(=O)OC)c2ccccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-29-21(28)18(15-9-3-2-4-10-15)24-20(27)19-16-11-5-6-12-17(16)23-22(25-19)26-13-7-8-14-26/h2-4,9-10,18H,5-8,11-14H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: UVICQINKYCOOJD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-{[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]formamido}acetate
• IUPAC传统名: methyl (2S)-2-phenyl-2-{[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]formamido}acetate
• 别名: methyl (2S)-phenyl({[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.430663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5888574
• LogD (pH = 7.4): 3.5890045
• Log P: 3.5890064
• 摩尔折射率: 110.511 cm^3
• 极化性: 41.536842 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.6
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5