3-{4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 422755
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H25N3O4/c1-13(2)26-17-11-22(10-16(17)23)18(24)8-5-9-21-12-20-15-7-4-3-6-14(15)19(21)25/h3-4,6-7,12-13,16-17,23H,5,8-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: VLRXLDINFUYATL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-4-oxobutyl}quinazolin-4-one
• 别名: 3-{4-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-4-oxobutyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.770965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5747405
• LogD (pH = 7.4): 0.5767731
• Log P: 0.5767993
• 摩尔折射率: 98.8253 cm^3
• 极化性: 37.07151 Å^3
• 极化表面积: 82.44 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: 1.27
• LOG S: -2.9
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6