7-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 751499
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21-12-20-15-9-13(5-6-14(15)19(21)26)18(25)23-10-16(17(24)11-23)22-7-3-2-4-8-22/h5-6,9,12,16-17,24H,2-4,7-8,10-11H2,1H3/t16-,17-/m0/s1
• InChIKey: RFDWNYSGHMSTKL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[(3S*,4S*)-3-hydroxy-4-(1-piperidinyl)-1-pyrrolidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.165156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1568398
• LogD (pH = 7.4): -0.38647923
• Log P: 0.37332812
• 摩尔折射率: 100.4927 cm^3
• 极化性: 36.949184 Å^3
• 极化表面积: 76.45 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: -1.14
• LOG S: -2.13
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2