N-[(3S,4R)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 561508
• 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)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H24N4O3/c1-4-5-14-9-23(10-17(14)21-12(2)24)18(25)13-6-7-15-16(8-13)20-11-22(3)19(15)26/h6-8,11,14,17H,4-5,9-10H2,1-3H3,(H,21,24)/t14-,17-/m1/s1
• InChIKey: FVIWEMVJULNZAW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.004668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5845941
• LogD (pH = 7.4): 0.5849315
• Log P: 0.58493584
• 摩尔折射率: 100.2465 cm^3
• 极化性: 36.746628 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.51
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4