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

• ChemBase编号: 612334
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3c[nH]c4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(10-17-11-23-20-7-2-1-6-19(17)20)25-13-15-8-9-18(25)14-24(12-15)22(27)16-4-3-5-16/h1-2,6-7,11,15-16,18,23H,3-5,8-10,12-14H2/t15-,18+/m0/s1
• InChIKey: MREOEJUVFLYMJX-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2186291
• LogD (pH = 7.4): 2.2186306
• Log P: 2.2186306
• 摩尔折射率: 104.2106 cm^3
• 极化性: 41.544075 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3