(1S,6R)-9-[2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 481217
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-13-21-23(19(27)22(13)11-14-5-3-2-4-6-14)12-18(26)24-15-7-8-16(24)10-20-17(25)9-15/h2-6,15-16H,7-12H2,1H3,(H,20,25)/t15-,16+/m1/s1
• InChIKey: IKHZLYNYNQVEOE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.135693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21589579
• LogD (pH = 7.4): 0.21589574
• Log P: 0.21589582
• 摩尔折射率: 97.6871 cm^3
• 极化性: 37.62107 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.55
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4