2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 558507
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C16H25N5O2S2/c17-15-18-19-16(25-15)24-10-14(22)21-8-11-1-2-13(21)9-20(7-11)12-3-5-23-6-4-12/h11-13H,1-10H2,(H2,17,18)/t11-,13+/m0/s1
• InChIKey: UHOJASKJTOPHSH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 5-({2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1315691
• LogD (pH = 7.4): -1.5706081
• Log P: 0.10153385
• 摩尔折射率: 101.9899 cm^3
• 极化性: 38.555447 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4