3-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 669937
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O2/c21-17-11-23(10-16(17)14-6-2-1-3-7-14)19(25)12-24-13-22-18-9-5-4-8-15(18)20(24)26/h1-9,13,16-17H,10-12,21H2/t16-,17+/m1/s1
• InChIKey: ZXXGVHAYQREUOG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.217163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0718055
• LogD (pH = 7.4): -0.74962026
• Log P: 0.83115625
• 摩尔折射率: 100.5241 cm^3
• 极化性: 37.6286 Å^3
• 极化表面积: 79.0 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3