(1S,5R)-3-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 727200
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3nc(n[nH]3)N)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C15H22N6O2S/c16-14-17-15(19-18-14)24-8-12(22)20-6-10-3-4-11(7-20)21(13(10)23)5-9-1-2-9/h9-11H,1-8H2,(H3,16,17,18,19)/t10-,11+/m0/s1
• InChIKey: WVEJKHABOKPHFJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.32
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 93.1326 cm^3
• 极化性: 34.723057 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.448835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0985118
• LogD (pH = 7.4): 0.09850508
• Log P: 0.09854333