7-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 795582
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H22N4O3/c1-24-12-23-19-9-14(5-8-16(19)21(24)27)20(26)25-10-17(18(22)11-25)13-3-6-15(28-2)7-4-13/h3-9,12,17-18H,10-11,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: UXVYYYYKRZZMEQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.055391
• LogD (pH = 7.4): -0.7509133
• Log P: 0.8530846
• 摩尔折射率: 108.1589 cm^3
• 极化性: 39.93747 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.13
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3