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

• ChemBase编号: 652216
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-11(2)16-5-15(20-25-16)18(24)21-6-12-3-4-14(8-21)22(17(12)23)7-13-9-26-10-19-13/h5,9-12,14H,3-4,6-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: KCVWFJVWWCQVPY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-isopropyl-1,2-oxazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-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): 1.3309544
• LogD (pH = 7.4): 1.3310963
• Log P: 1.3310981
• 摩尔折射率: 96.9886 cm^3
• 极化性: 36.568905 Å^3
• 极化表面积: 79.54 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: -0.73
• LOG S: -2.62
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4