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

• ChemBase编号: 846599
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)OC)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c1-27-19-8-6-15(20(22)10-19)11-24-12-16-5-7-18(14-24)25(21(16)26)13-17-4-2-3-9-23-17/h2-4,6,8-10,16,18H,5,7,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NFFNNIWKPMFXDB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8256149
• LogD (pH = 7.4): 2.127214
• Log P: 2.2456155
• 摩尔折射率: 100.7585 cm^3
• 极化性: 39.048553 Å^3

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.13