(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 728338
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncnc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCn1ncnc1
• InChI: InChI=1S/C16H20N6O2S/c23-15(3-4-21-10-17-9-19-21)20-5-12-1-2-14(7-20)22(16(12)24)6-13-8-25-11-18-13/h8-12,14H,1-7H2/t12-,14+/m0/s1
• InChIKey: SVIIBIODNWKZJW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7079873
• LogD (pH = 7.4): -0.70760554
• Log P: -0.70760065
• 摩尔折射率: 103.3786 cm^3
• 极化性: 34.959805 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5