(1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418010
• 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)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25N3O2S/c1-3-17-14(2)27-13-18(17)20(25)24-11-15-7-8-16(24)12-23(10-15)21(26)19-6-4-5-9-22-19/h4-6,9,13,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UKEQRJZIZBLCFJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-5-methyl-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): 3.3219678
• LogD (pH = 7.4): 3.3219833
• Log P: 3.3219836
• 摩尔折射率: 107.0184 cm^3
• 极化性: 40.17256 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3