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

• ChemBase编号: 356402
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)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)c1ccccc1OC(F)F
• InChI: InChI=1S/C18H22F2N2O4/c1-25-9-8-22-13-7-6-12(16(22)23)10-21(11-13)17(24)14-4-2-3-5-15(14)26-18(19)20/h2-5,12-13,18H,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: VGAGNTRWXXQBDP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(difluoromethoxy)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(difluoromethoxy)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(difluoromethoxy)benzoyl]-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): 1.7510192
• LogD (pH = 7.4): 1.7510195
• Log P: 1.7510195
• 摩尔折射率: 89.9901 cm^3
• 极化性: 34.142334 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6