1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 376513
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14(24)22-10-15-6-9-18(13-22)23(11-15)12-17-8-7-16-4-3-5-19(25-2)20(16)21-17/h3-5,7-8,15,18H,6,9-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: FKVQXUCJSBORCA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.121765256
• LogD (pH = 7.4): 1.4026529
• Log P: 1.6401979
• 摩尔折射率: 96.6057 cm^3
• 极化性: 39.167553 Å^3
• 极化表面积: 45.67 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: 1.53
• LOG S: -2.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3