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

• ChemBase编号: 399242
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nn[nH]2)C1CCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(13-2-1-3-13)23-9-12-4-6-15(11-23)24(10-12)19(26)14-5-7-16-17(8-14)21-22-20-16/h5,7-8,12-13,15H,1-4,6,9-11H2,(H,20,21,22)/t12-,15+/m0/s1
• InChIKey: MKDPAQRTCRKTRL-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.204915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4669021
• LogD (pH = 7.4): 1.4061773
• Log P: 1.4677396
• 摩尔折射率: 97.0728 cm^3
• 极化性: 37.731895 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2