3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 738712
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c([nH]nc1CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H25N7O/c19-18-21-16(22-23-18)3-4-17(26)25-11-14-1-2-15(25)12-24(10-14)9-13-5-7-20-8-6-13/h5-8,14-15H,1-4,9-12H2,(H3,19,21,22,23)/t14-,15+/m0/s1
• InChIKey: MAKVCHXVIDFQRA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-{3-oxo-3-[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.65354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2843025
• LogD (pH = 7.4): -0.49523336
• Log P: -0.13012156
• 摩尔折射率: 100.5537 cm^3
• 极化性: 37.630337 Å^3
• 极化表面积: 104.03 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: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -1.39
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5