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

• ChemBase编号: 721959
• 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)Cn3ccc4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c26-21(15-23-11-10-17-4-1-2-7-20(17)23)25-13-16-8-9-19(25)14-24(12-16)22(27)18-5-3-6-18/h1-2,4,7,10-11,16,18-19H,3,5-6,8-9,12-15H2/t16-,19+/m0/s1
• InChIKey: DXTCKMWBZYPRNN-QFBILLFUSA-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-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(indol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(1H-indol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2825403
• LogD (pH = 7.4): 2.2825418
• Log P: 2.2825418
• 摩尔折射率: 103.8843 cm^3
• 极化性: 41.545444 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3