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

• ChemBase编号: 558777
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(ncc3)NC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-17-15-8-13(6-7-18-15)16(22)21-10-12-4-5-14(21)11-20(9-12)25(23,24)19(2)3/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: RILKNJBXNKFZEH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(methylamino)isonicotinoyl]-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: 1
• LogD (pH = 5.5): -0.8362222
• LogD (pH = 7.4): -0.749989
• Log P: -0.7487619
• 摩尔折射率: 97.592 cm^3
• 极化性: 37.263115 Å^3
• 极化表面积: 85.85 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: -1.2
• LOG S: -2.16
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 2