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

• ChemBase编号: 386017
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-27-23-15-28-21(10-22(23)26)14-25-12-16-6-7-19(25)13-24(11-16)20-8-17-4-2-3-5-18(17)9-20/h2-5,10,15-16,19-20H,6-9,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: KYGPFGVPLYLHCH-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-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): -0.49997064
• LogD (pH = 7.4): 0.9038767
• Log P: 2.8510876
• 摩尔折射率: 111.9626 cm^3
• 极化性: 42.59167 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.48
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4