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

• ChemBase编号: 760830
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)CSc1nncn1C
• InChI: InChI=1S/C17H21N7O2S/c1-22-11-20-21-17(22)27-10-15(25)24-8-12-2-3-13(24)9-23(7-12)16(26)14-6-18-4-5-19-14/h4-6,11-13H,2-3,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: YQWPGONQIHALQB-QWHCGFSZSA-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-(pyrazine-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-(pyrazine-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-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.690382
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.313818
• LogD (pH = 7.4): -1.3136953
• Log P: -1.3136938
• 摩尔折射率: 102.3331 cm^3
• 极化性: 38.163982 Å^3
• 极化表面积: 97.11 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.75
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4