1-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 332099
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(=O)c3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c23-17(13-4-2-1-3-5-13)19(25)21-8-14-6-7-16(10-21)22(18(14)24)9-15-11-26-12-20-15/h1-5,11-12,14,16H,6-10H2/t14-,16+/m0/s1
• InChIKey: ARTVRAZVTPZMFZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione
• 别名: (1S*,5R*)-3-[oxo(phenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.353161
• LogD (pH = 7.4): 1.3533027
• Log P: 1.3533045
• 摩尔折射率: 96.7148 cm^3
• 极化性: 37.169537 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.2
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4