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

• ChemBase编号: 700957
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H21N5O3S/c1-9-14(11(3)25-19-9)8-22-13-5-4-12(16(22)23)6-21(7-13)17(24)15-10(2)18-20-26-15/h12-13H,4-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: BPYIXUVVCJETFD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 0.30136237
• LogD (pH = 7.4): 0.30140468
• Log P: 0.30140522
• 摩尔折射率: 96.9439 cm^3
• 极化性: 35.629112 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3