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

• ChemBase编号: 575944
• 分子式: C14H23N5O2S2
• 平均质量: 357.49472
• 单一同位素质量: 357.129317
• SMILES: s1c(nnc1N)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H23N5O2S2/c1-21-5-4-18-6-10-2-3-11(18)8-19(7-10)12(20)9-22-14-17-16-13(15)23-14/h10-11H,2-9H2,1H3,(H2,15,16)/t10-,11-/m1/s1
• InChIKey: FDFNMVBXZMQGFO-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4504175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3311536
• LogD (pH = 7.4): -0.57247937
• Log P: 0.09337225
• 摩尔折射率: 94.5579 cm^3
• 极化性: 35.609566 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6