7-methoxy-4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinazoline

• ChemBase编号: 397344
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H24N4O/c1-12-16-7-6-15(23-3)10-17(16)20-18(19-12)22-9-8-13-4-5-14(11-22)21(13)2/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RTYFNMUEYZGTTJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinazoline
• 别名: 7-methoxy-4-methyl-2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6527146
• LogD (pH = 7.4): 0.89783895
• Log P: 2.6180022
• 摩尔折射率: 92.0267 cm^3
• 极化性: 36.279186 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.68
• LOG S: -2.76
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2