(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 793000
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3)cccc4)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-14-19(15(2)28-24-14)13-26-18-9-7-17(22(26)27)11-25(12-18)21-10-8-16-5-3-4-6-20(16)23-21/h3-6,8,10,17-18H,7,9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FTQIWKAKXJYALP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-quinolin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5737507
• LogD (pH = 7.4): 3.0013924
• Log P: 3.0110216
• 摩尔折射率: 108.0619 cm^3
• 极化性: 41.655815 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3