2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 409760
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-26-21-14-27-19(8-20(21)25)13-24-11-16-4-7-18(24)12-23(10-16)9-15-2-5-17(22)6-3-15/h2-3,5-6,8,14,16,18H,4,7,9-13H2,1H3/t16-,18+/m0/s1
• InChIKey: FFGURNNRHHKEJA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.037627704
• LogD (pH = 7.4): 1.8169769
• Log P: 2.6054726
• 摩尔折射率: 104.4442 cm^3
• 极化性: 39.452248 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.79
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5