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

• ChemBase编号: 753530
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCOCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H23N3O3S/c1-2-22-6-5-15(20)18-7-12-3-4-14(9-18)19(16(12)21)8-13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: SHIZJQNLQPXJAJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-ethoxypropanoyl)-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): 0.059026793
• LogD (pH = 7.4): 0.05916868
• Log P: 0.05917049
• 摩尔折射率: 87.0042 cm^3
• 极化性: 33.772354 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6