(1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 387925
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C17H21N3O2/c1-10-15-6-5-14(22-2)9-16(15)19-17(18-10)20-11-3-4-12(20)8-13(21)7-11/h5-6,9,11-13,21H,3-4,7-8H2,1-2H3/t11-,12+,13+
• InChIKey: QCNFHPNEUAMDPN-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(7-methoxy-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8689512
• LogD (pH = 7.4): 2.0265408
• Log P: 2.0289826
• 摩尔折射率: 84.8355 cm^3
• 极化性: 33.51443 Å^3
• 极化表面积: 58.48 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: 1.95
• LOG S: -3.05
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2