(1R,5R)-3-methanesulfonyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 857260
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-8-11-5-6-12(10-18)20(9-11)15(21)14-17-16-13-4-2-3-7-19(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: SKVHHNFTLSGMES-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2727567
• LogD (pH = 7.4): -1.2726882
• Log P: -1.2726872
• 摩尔折射率: 90.1554 cm^3
• 极化性: 34.31109 Å^3
• 极化表面积: 88.4 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: 0
• Log P: -0.55
• LOG S: -2.62
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 1