N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 844954
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O=C(N[C@@H]1CNC[C@H]1O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N4O3/c21-14-9-17-8-13(14)19-15(22)6-3-7-20-10-18-12-5-2-1-4-11(12)16(20)23/h1-2,4-5,10,13-14,17,21H,3,6-9H2,(H,19,22)/t13-,14-/m1/s1
• InChIKey: ZMEVSMUAHPJQRW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.430449
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9348817
• LogD (pH = 7.4): -2.9793396
• Log P: -0.73768765
• 摩尔折射率: 86.4421 cm^3
• 极化性: 32.377693 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5