2-[(1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 532266
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H27FN4O2/c1-13-16-5-4-6-17(22)20(16)23-19(13)21(28)26-10-14-7-8-15(26)11-25(9-14)12-18(27)24(2)3/h4-6,14-15,23H,7-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ARHJEOKMLBJZQA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 11.825398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20090257
• LogD (pH = 7.4): 1.2769192
• Log P: 1.4817232
• 摩尔折射率: 106.7231 cm^3
• 极化性: 41.333332 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.5
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3