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

• ChemBase编号: 756015
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(N2C[C@@H]3N([C@H](CC2)CC3)C)nc(c2c(n1)cccc2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C17H22N4/c1-12-15-5-3-4-6-16(15)19-17(18-12)21-10-9-13-7-8-14(11-21)20(13)2/h3-6,13-14H,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GPCSPGYZVIJLKZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinazoline
• IUPAC传统名: 4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinazoline
• 别名: 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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48118246
• LogD (pH = 7.4): 1.058847
• Log P: 2.7756736
• 摩尔折射率: 85.5635 cm^3
• 极化性: 33.790325 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.61
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1