(1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 480963
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21NO3/c19-15-9-13-4-5-14(10-15)18(13)17(20)12-3-6-16-11(8-12)2-1-7-21-16/h3,6,8,13-15,19H,1-2,4-5,7,9-10H2/t13-,14+,15+
• InChIKey: RXJGZKWWHSFFHA-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4414151
• LogD (pH = 7.4): 1.4414153
• Log P: 1.4414153
• 摩尔折射率: 79.9093 cm^3
• 极化性: 30.616167 Å^3
• 极化表面积: 49.77 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: 0.79
• LOG S: -1.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1