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

• ChemBase编号: 754247
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C1(=O)N([C@H]2CN(Cc3c(c(ccc3OC)F)F)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O3/c1-24-8-7-22-13-4-3-12(18(22)23)9-21(10-13)11-14-16(25-2)6-5-15(19)17(14)20/h5-6,12-13H,3-4,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: SXPRBJDLUYHOTC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-difluoro-6-methoxybenzyl)-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): 0.11940372
• LogD (pH = 7.4): 1.5666763
• Log P: 1.7530694
• 摩尔折射率: 90.0849 cm^3
• 极化性: 34.49347 Å^3
• 极化表面积: 42.01 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: 1.64
• LOG S: -3.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6