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

• ChemBase编号: 527955
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1)F)OC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H25FN2O3/c1-23-8-7-21-15-5-4-14(18(21)22)11-20(12-15)10-13-3-6-16(19)17(9-13)24-2/h3,6,9,14-15H,4-5,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VUGFHUSHVSQLLY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-fluoro-3-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): -0.68047523
• LogD (pH = 7.4): 1.0535231
• Log P: 1.6103675
• 摩尔折射率: 89.8685 cm^3
• 极化性: 34.759018 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: 1.5
• LOG S: -2.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6