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

• ChemBase编号: 740983
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3nc(n[nH]3)CC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C16H25N5O3S/c1-3-13-17-16(19-18-13)25-10-14(22)20-8-11-4-5-12(9-20)21(15(11)23)6-7-24-2/h11-12H,3-10H2,1-2H3,(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: SMWGXVNMYJCEDR-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65374917
• LogD (pH = 7.4): 0.598414
• Log P: 0.65451616
• 摩尔折射率: 96.839 cm^3
• 极化性: 36.768764 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7