(5S)-5-{[benzyl({[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 585682
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c2c(nc(n1)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)cc(c(c2)OC)OC)N1CCCC1
• Canonical SMILES: COc1cc2nc(CN(Cc3ccccc3)C[C@@H]3CCC(=O)N3)nc(c2cc1OC)N1CCCC1
• InChI: InChI=1S/C27H33N5O3/c1-34-23-14-21-22(15-24(23)35-2)29-25(30-27(21)32-12-6-7-13-32)18-31(16-19-8-4-3-5-9-19)17-20-10-11-26(33)28-20/h3-5,8-9,14-15,20H,6-7,10-13,16-18H2,1-2H3,(H,28,33)/t20-/m0/s1
• InChIKey: BDETZSORJJUVDC-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-[(benzyl{[6,7-dimethoxy-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.876413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0193734
• LogD (pH = 7.4): 3.6709764
• Log P: 3.690713
• 摩尔折射率: 136.6351 cm^3
• 极化性: 53.34416 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.38
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7