(1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 403144
• 分子式: C19H23N3O2S2
• 平均质量: 389.53482
• 单一同位素质量: 389.12316899
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(sc3)CCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H23N3O2S2/c1-2-3-17-6-14(10-26-17)18(23)21-7-13-4-5-16(9-21)22(19(13)24)8-15-11-25-12-20-15/h6,10-13,16H,2-5,7-9H2,1H3/t13-,16+/m0/s1
• InChIKey: RYJRQWJZGYUJBO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-propylthiophene-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-propyl-3-thienyl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8089423
• LogD (pH = 7.4): 2.8090842
• Log P: 2.8090858
• 摩尔折射率: 103.0604 cm^3
• 极化性: 39.183887 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.5
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5