(1R,3S,5S)-8-(4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 466564
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(c2c(n1)cccc2)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C16H19N3O/c1-10-14-4-2-3-5-15(14)18-16(17-10)19-11-6-7-12(19)9-13(20)8-11/h2-5,11-13,20H,6-9H2,1H3/t11-,12+,13+
• InChIKey: PBVDCRHNVDNXET-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.150817
• LogD (pH = 7.4): 2.1861832
• Log P: 2.1866539
• 摩尔折射率: 78.3723 cm^3
• 极化性: 31.01072 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.04
• LOG S: -2.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1