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

• ChemBase编号: 513586
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)6-7-20-9-14-4-5-15(20)11-21(10-14)19(23)17-8-16(22)18(24-3)12-25-17/h6,8,12,14-15H,4-5,7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OLWVKNPNMQSYKI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62116444
• LogD (pH = 7.4): 1.0663751
• Log P: 1.5036705
• 摩尔折射率: 98.5647 cm^3
• 极化性: 37.018 Å^3
• 极化表面积: 59.08 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: 1.3
• LOG S: -2.84
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4