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

• ChemBase编号: 607590
• 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)c4ccncc4)C[C@@H](C2)CC3)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N3O2S/c1-2-3-19-10-17(14-27-19)21(26)24-12-15-4-5-18(24)13-23(11-15)20(25)16-6-8-22-9-7-16/h6-10,14-15,18H,2-5,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: XNOUOUBMEGXPGH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(5-propyl-3-thienyl)carbonyl]-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): 2.8644304
• LogD (pH = 7.4): 2.8672445
• Log P: 2.8672805
• 摩尔折射率: 106.8732 cm^3
• 极化性: 40.2494 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: 1.63
• LOG S: -3.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4