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

• ChemBase编号: 754207
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3cncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cn1ccnc1
• InChI: InChI=1S/C16H19N5O2S/c22-15(8-19-4-3-17-10-19)20-5-12-1-2-14(7-20)21(16(12)23)6-13-9-24-11-18-13/h3-4,9-12,14H,1-2,5-8H2/t12-,14+/m0/s1
• InChIKey: VFFPCCAMZMRANG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(1H-imidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(imidazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-imidazol-1-ylacetyl)-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): -1.1047016
• LogD (pH = 7.4): -0.6401264
• Log P: -0.5807478
• 摩尔折射率: 88.4532 cm^3
• 极化性: 33.9732 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.92
• LOG S: -2.24
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4