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

• ChemBase编号: 577288
• 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@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-18(8-17(19)24)20(25)23-11-15-2-3-16(23)12-22(10-15)9-14-4-6-21-7-5-14/h4-8,13,15-16H,2-3,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: ONELMOZFZQWOLW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-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): -1.2302735
• LogD (pH = 7.4): 0.356938
• Log P: 0.64922506
• 摩尔折射率: 101.9022 cm^3
• 极化性: 38.595158 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