1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 791003
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15(25)23-12-16-9-10-18(14-23)24(13-16)21(26)8-4-5-17-11-22-20-7-3-2-6-19(17)20/h2-3,6-7,11,16,18,22H,4-5,8-10,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: FTOJHZATAWKFAD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-indol-3-yl)butan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[4-(1H-indol-3-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8834025
• LogD (pH = 7.4): 1.8834031
• Log P: 1.8834031
• 摩尔折射率: 101.4124 cm^3
• 极化性: 40.43391 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4