2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 738024
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(n[nH]c1SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N6OS/c19-17-20-18(22-21-17)26-12-16(25)24-10-14-6-7-15(11-24)23(9-14)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,19,20,21,22)/t14-,15-/m1/s1
• InChIKey: RMOOCKBIRNLBNW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-({2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.449052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88808477
• LogD (pH = 7.4): 0.8852351
• Log P: 1.7019751
• 摩尔折射率: 106.13 cm^3
• 极化性: 39.75131 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5