(1R,5R)-3-methanesulfonyl-6-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 630990
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(n4cnnc4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H20N6O3S/c1-26(24,25)21-7-12-2-4-14(9-21)22(8-12)16(23)13-3-5-15(17-6-13)20-10-18-19-11-20/h3,5-6,10-12,14H,2,4,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: WQXCDCSHLPFCRU-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.410533
• LogD (pH = 7.4): -1.4101301
• Log P: -1.4101249
• 摩尔折射率: 106.9947 cm^3
• 极化性: 36.509235 Å^3
• 极化表面积: 101.29 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: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -2.04
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2