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

• ChemBase编号: 842260
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4nn[nH]c4cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)19-7-10-2-4-12(9-19)20(8-10)15(21)11-3-5-13-14(6-11)17-18-16-13/h3,5-6,10,12H,2,4,7-9H2,1H3,(H,16,17,18)/t10-,12+/m0/s1
• InChIKey: DLMJAQNUJHPHIG-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.204901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2624227
• LogD (pH = 7.4): -0.32315055
• Log P: -0.26158652
• 摩尔折射率: 88.6736 cm^3
• 极化性: 35.239307 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.23
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1