(1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 518398
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(ncc3)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-18(2)25(22,23)19-9-12-4-5-14(11-19)20(10-12)16(21)13-6-7-17-15(8-13)24-3/h6-8,12,14H,4-5,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: CTQHTGGJTPAJAC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-methoxyisonicotinoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3792376
• LogD (pH = 7.4): -0.37921163
• Log P: -0.3792113
• 摩尔折射率: 93.8614 cm^3
• 极化性: 36.82354 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.65
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 2