5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyran-4-one

• ChemBase编号: 369107
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-18(8-17(19)24)20(25)23-10-14-5-6-16(12-23)22(9-14)11-15-4-2-3-7-21-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: BDPXWYUGRAFRBI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13759016
• LogD (pH = 7.4): 0.69701886
• Log P: 0.7306969
• 摩尔折射率: 101.38 cm^3
• 极化性: 38.596226 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.44
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4