1-[(1R,5R)-6-(2-methoxyethyl)-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: 615766
• 分子式: C15H24N4O2S2
• 平均质量: 356.50666
• 单一同位素质量: 356.13406803
• SMILES: N1(C(=O)CSc2sc(nn2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C15H24N4O2S2/c1-11-16-17-15(23-11)22-10-14(20)19-8-12-3-4-13(9-19)18(7-12)5-6-21-2/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: GXCAYZFCDGITOK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 18.739908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0612447
• LogD (pH = 7.4): -0.3028797
• Log P: 0.36111292
• 摩尔折射率: 94.8249 cm^3
• 极化性: 36.210846 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6