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

• ChemBase编号: 744669
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)C)Cc1ncsc1
• Canonical SMILES: Cc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20N4O2S/c1-11-4-15(22-18-11)8-19-5-12-2-3-14(7-19)20(16(12)21)6-13-9-23-10-17-13/h4,9-10,12,14H,2-3,5-8H2,1H3/t12-,14+/m0/s1
• InChIKey: WWLLGPXULJKYRN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methylisoxazol-5-yl)methyl]-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): -1.1401409
• LogD (pH = 7.4): 0.34408468
• Log P: 0.55296683
• 摩尔折射率: 87.3552 cm^3
• 极化性: 33.350075 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.78
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4