2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 584483
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-25-9-8-22-12-15-6-7-17(22)14-23(13-15)20(24)10-16-11-21-19-5-3-2-4-18(16)19/h2-5,11,15,17,21H,6-10,12-14H2,1H3/t15-,17-/m1/s1
• InChIKey: OIKGUFREHQMQLS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-(1H-indol-3-ylacetyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0965447
• LogD (pH = 7.4): 0.66503865
• Log P: 1.7203958
• 摩尔折射率: 98.9827 cm^3
• 极化性: 39.609425 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5