(1S,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 682024
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3sc(cc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O2S2/c1-2-15-5-6-16(25-15)18(23)20-7-12-3-4-14(9-20)21(17(12)22)8-13-10-24-11-19-13/h5-6,10-12,14H,2-4,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: DSJOYIWFMUJHHM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-ethyl-2-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): 2.496813
• LogD (pH = 7.4): 2.496955
• Log P: 2.4969566
• 摩尔折射率: 98.2435 cm^3
• 极化性: 37.358536 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: 1.38
• LOG S: -3.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4