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

• ChemBase编号: 465725
• 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)CCc3sccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCc1cccs1
• InChI: InChI=1S/C18H21N3O2S2/c22-17(6-5-16-2-1-7-25-16)20-8-13-3-4-15(10-20)21(18(13)23)9-14-11-24-12-19-14/h1-2,7,11-13,15H,3-6,8-10H2/t13-,15+/m0/s1
• InChIKey: BZSFJHFOZAKPHK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(2-thienyl)propanoyl]-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): 1.8311174
• LogD (pH = 7.4): 1.8312594
• Log P: 1.8312612
• 摩尔折射率: 97.4696 cm^3
• 极化性: 37.6269 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: 1.27
• LOG S: -3.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5