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

• ChemBase编号: 817653
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(sc(nn1)CC)N1C[C@H]2C(=O)N(Cc3c(onc3C)C)[C@@H](C1)CC2
• Canonical SMILES: CCc1nnc(s1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H23N5O2S/c1-4-15-18-19-17(25-15)21-7-12-5-6-13(8-21)22(16(12)23)9-14-10(2)20-24-11(14)3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: NHRSJNHQCRCTQN-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-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-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): 1.541745
• LogD (pH = 7.4): 1.5418054
• Log P: 1.5418061
• 摩尔折射率: 97.6992 cm^3
• 极化性: 35.661278 Å^3
• 极化表面积: 75.36 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: 0.63
• LOG S: -2.37
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4