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

• ChemBase编号: 396845
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)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(c1F)F)OC
• InChI: InChI=1S/C18H22F2N2O4/c1-25-8-7-22-12-4-3-11(17(22)23)9-21(10-12)18(24)13-5-6-14(26-2)16(20)15(13)19/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: QOFROISILWIQSS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-difluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-difluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-difluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-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): 1.1096649
• LogD (pH = 7.4): 1.109665
• Log P: 1.109665
• 摩尔折射率: 90.414 cm^3
• 极化性: 34.076767 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5