2-(2-{2-azabicyclo[2.2.1]heptane-2-carbonyl}pyrrolidin-1-yl)-4-methylquinazoline

• ChemBase编号: 573331
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(N2C(C(=O)N3C4CC(C3)CC4)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)N1CC2CC1CC2
• InChI: InChI=1S/C20H24N4O/c1-13-16-5-2-3-6-17(16)22-20(21-13)23-10-4-7-18(23)19(25)24-12-14-8-9-15(24)11-14/h2-3,5-6,14-15,18H,4,7-12H2,1H3
• InChIKey: WVGOFGWXTQIGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-azabicyclo[2.2.1]heptane-2-carbonyl}pyrrolidin-1-yl)-4-methylquinazoline
• IUPAC传统名: 2-(2-{2-azabicyclo[2.2.1]heptane-2-carbonyl}pyrrolidin-1-yl)-4-methylquinazoline
• 别名: 2-[2-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-pyrrolidinyl]-4-methylquinazoline

理论计算性质

JChem

• Acid pKa: 18.98796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8494353
• LogD (pH = 7.4): 2.8805702
• Log P: 2.8809824
• 摩尔折射率: 97.3053 cm^3
• 极化性: 38.23227 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2