(1S,5R)-6-(2-methoxyethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 783769
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1nc2c(OC)cccc2cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-26-11-10-24-18-9-7-16(21(24)25)12-23(14-18)13-17-8-6-15-4-3-5-19(27-2)20(15)22-17/h3-6,8,16,18H,7,9-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: HBYMKVOJFLLRFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(8-methoxy-2-quinolinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15903604
• LogD (pH = 7.4): 1.420617
• Log P: 1.7067921
• 摩尔折射率: 103.0512 cm^3
• 极化性: 41.689518 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.93
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6