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

• ChemBase编号: 353004
• 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)CCc3cscc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCc1ccsc1
• InChI: InChI=1S/C18H21N3O2S2/c22-17(4-1-13-5-6-24-10-13)20-7-14-2-3-16(9-20)21(18(14)23)8-15-11-25-12-19-15/h5-6,10-12,14,16H,1-4,7-9H2/t14-,16+/m0/s1
• InChIKey: REXLUDCSGBELAQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(thiophen-3-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-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(3-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): 1.698678
• LogD (pH = 7.4): 1.69882
• Log P: 1.6988218
• 摩尔折射率: 97.5315 cm^3
• 极化性: 37.62552 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