(1S,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 389071
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O3/c1-24-7-6-21-13-4-2-12(17(21)23)9-20(10-13)16(22)11-3-5-14(18)15(19)8-11/h3,5,8,12-13H,2,4,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: VCZMUFKBPNLBDL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.267336
• LogD (pH = 7.4): 1.2673364
• Log P: 1.2673364
• 摩尔折射率: 83.9508 cm^3
• 极化性: 31.516201 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4