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

• ChemBase编号: 851356
• 分子式: C19H23N3OS2
• 平均质量: 373.53542
• 单一同位素质量: 373.12825437
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCSc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCSc1ccccc1
• InChI: InChI=1S/C19H23N3OS2/c23-19-15-6-7-17(22(19)11-16-13-24-14-20-16)12-21(10-15)8-9-25-18-4-2-1-3-5-18/h1-5,13-15,17H,6-12H2/t15-,17+/m0/s1
• InChIKey: MIBIBOCQORAVLZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(phenylsulfanyl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(phenylsulfanyl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(phenylthio)ethyl]-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): 0.10905528
• LogD (pH = 7.4): 1.8740093
• Log P: 2.5828295
• 摩尔折射率: 103.8827 cm^3
• 极化性: 40.43142 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6