5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 663060
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6OS/c25-18(13-2-4-16-17(5-13)21-22-20-16)24-7-12-1-3-15(24)9-23(6-12)8-14-10-26-11-19-14/h2,4-5,10-12,15H,1,3,6-9H2,(H,20,21,22)/t12-,15+/m0/s1
• InChIKey: BGWCYMFELIGFEW-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.212588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48052752
• LogD (pH = 7.4): 1.3729959
• Log P: 1.3466431
• 摩尔折射率: 100.1002 cm^3
• 极化性: 38.780495 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3