2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-methoxy-4-methylquinazoline

• ChemBase编号: 514082
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C16H20N4O/c1-10-14-6-5-13(21-2)7-15(14)19-16(18-10)20-11-3-4-12(20)9-17-8-11/h5-7,11-12,17H,3-4,8-9H2,1-2H3/t11-,12+
• InChIKey: QOOOLCBDHYJSQE-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-methoxy-4-methylquinazoline
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8294022
• LogD (pH = 7.4): 0.6962619
• Log P: 2.1749945
• 摩尔折射率: 81.8666 cm^3
• 极化性: 32.589424 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.89
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2