6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 509126
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C17H20N2O/c1-18-8-7-13-5-6-14(10-16(13)18)17(20)19-11-12-3-2-4-15(19)9-12/h5-8,10,12,15H,2-4,9,11H2,1H3/t12-,15+/m1/s1
• InChIKey: NMQBYPORSYENRO-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methylindole
• 别名: 6-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.839818
• LogD (pH = 7.4): 2.839818
• Log P: 2.839818
• 摩尔折射率: 80.0662 cm^3
• 极化性: 31.583208 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.02
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 1