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

• ChemBase编号: 549865
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: n1c([nH]nc1CCC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H23N7OS/c17-16-19-14(20-21-16)3-4-15(24)23-6-11-1-2-13(23)8-22(5-11)7-12-9-25-10-18-12/h9-11,13H,1-8H2,(H3,17,19,20,21)/t11-,13+/m0/s1
• InChIKey: JSJKCFCHHPKFQT-WCQYABFASA-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-(1,3-thiazol-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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-{3-oxo-3-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-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: 8.465691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0471393
• LogD (pH = 7.4): 0.2184128
• Log P: 0.20829737
• 摩尔折射率: 97.3968 cm^3
• 极化性: 36.358532 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: -0.77
• LOG S: -2.49
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5