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

• ChemBase编号: 646823
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25N3O2S/c1-2-5-18-10-16(14-27-18)20(25)24-12-15-7-8-17(24)13-23(11-15)21(26)19-6-3-4-9-22-19/h3-4,6,9-10,14-15,17H,2,5,7-8,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: QAROVTCAOSBWKT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-3-thienyl)carbonyl]-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): 3.2531152
• LogD (pH = 7.4): 3.2531304
• Log P: 3.2531307
• 摩尔折射率: 106.5012 cm^3
• 极化性: 40.254898 Å^3
• 极化表面积: 53.51 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: 2.0
• LOG S: -3.7
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4