2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 388608
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CSc3n(cnn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CSc1nncn1C
• InChI: InChI=1S/C18H22N6O2S/c1-22-12-20-21-18(22)27-11-16(25)24-9-13-5-6-14(24)10-23(8-13)17(26)15-4-2-3-7-19-15/h2-4,7,12-14H,5-6,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: MAFBEOYVVWQCIF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.690382
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09616083
• LogD (pH = 7.4): -0.096023075
• Log P: -0.096021324
• 摩尔折射率: 104.49 cm^3
• 极化性: 39.017254 Å^3
• 极化表面积: 84.22 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: 0.0
• LOG S: -3.33
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4