(1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 541756
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H22N4O2S/c22-16-10-1-2-12(21(16)6-11-8-24-9-19-11)7-20(5-10)17(23)15-13-3-18-4-14(13)15/h8-10,12-15,18H,1-7H2/t10-,12+,13-,14+,15+/m0/s1
• InChIKey: ZSYGUZUAGWFPQY-XFZHLKPQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-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: 1
• LogD (pH = 5.5): -4.1194115
• LogD (pH = 7.4): -3.951321
• Log P: -0.8798683
• 摩尔折射率: 89.4734 cm^3
• 极化性: 34.972515 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3