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

• ChemBase编号: 754301
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: N1(C(=O)CSc2sc(nn2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS2/c1-14-20-21-19(26-14)25-13-18(24)23-11-16-7-8-17(12-23)22(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: UJOHHQRHRPCBGA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-6-benzyl-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.739906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44868693
• LogD (pH = 7.4): 1.3243221
• Log P: 2.1325614
• 摩尔折射率: 108.394 cm^3
• 极化性: 41.374336 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5