10-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 665973
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H20N2O3/c22-14-8-12-4-5-13(9-14)21(12)19(24)16-10-20-7-6-11-2-1-3-15(17(11)20)18(16)23/h1-3,10,12-14,22H,4-9H2/t12-,13+,14+
• InChIKey: HCVRYYMPLRQFQG-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89679396
• LogD (pH = 7.4): 0.8967946
• Log P: 0.8967947
• 摩尔折射率: 90.8587 cm^3
• 极化性: 34.06276 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.6
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 1