(1S,5R)-6-(1-benzothiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 582813
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C22H21N3O2S/c26-21(18-6-3-4-10-23-18)24-12-15-8-9-17(14-24)25(13-15)22(27)20-11-16-5-1-2-7-19(16)28-20/h1-7,10-11,15,17H,8-9,12-14H2/t15-,17+/m0/s1
• InChIKey: ZWQBCFFTKFEMGT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzothiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzothiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzothien-2-ylcarbonyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9461393
• LogD (pH = 7.4): 2.9461546
• Log P: 2.9461548
• 摩尔折射率: 108.3383 cm^3
• 极化性: 42.3104 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2