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

• ChemBase编号: 652886
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H24N4OS/c22-17-11-1-2-13(21(17)6-12-9-23-10-19-12)7-20(5-11)8-16-14-3-18-4-15(14)16/h9-11,13-16,18H,1-8H2/t11-,13+,14-,15+,16+/m0/s1
• InChIKey: FNVHANQMFXYLPG-PJGLDBICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-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]hexan-6-ylmethyl]-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-ylmethyl]-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): -6.314311
• LogD (pH = 7.4): -4.471025
• Log P: -0.10598164
• 摩尔折射率: 89.745 cm^3
• 极化性: 35.243195 Å^3
• 极化表面积: 48.47 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: 1
• Log P: -0.28
• LOG S: -2.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4