2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 697720
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(cn(c2c1cccc2CC)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(CC(=O)N1C[C@@H]3CC[C@H](C1)N(C3)C)cc2C(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-4-17-6-5-7-19-20(15(2)26)13-25(22(17)19)14-21(27)24-11-16-8-9-18(12-24)23(3)10-16/h5-7,13,16,18H,4,8-12,14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: XCFADQYDMUALGJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetyl-7-ethylindol-1-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(7-ethyl-1-{2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.821277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1335157
• LogD (pH = 7.4): 1.8480343
• Log P: 2.34692
• 摩尔折射率: 107.6579 cm^3
• 极化性: 42.584927 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4