2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-chromen-4-one

• ChemBase编号: 839246
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C22H26N2O4/c25-19-11-21(28-20-4-2-1-3-18(19)20)22(26)24-13-15-5-6-17(24)14-23(12-15)16-7-9-27-10-8-16/h1-4,11,15-17H,5-10,12-14H2/t15-,17+/m0/s1
• InChIKey: SHZWEMDHKCCOSD-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093391
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5342821
• LogD (pH = 7.4): 0.2218534
• Log P: 1.3159084
• 摩尔折射率: 106.556 cm^3
• 极化性: 40.800377 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2