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

• ChemBase编号: 621203
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(ccnc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-6-7-17-8-15(12)16(21)20-10-13-4-5-14(20)11-19(9-13)24(22,23)18(2)3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: KPQHTOUCXKAUJF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34889692
• LogD (pH = 7.4): -0.3031991
• Log P: -0.30257618
• 摩尔折射率: 92.1259 cm^3
• 极化性: 36.03134 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.34
• LOG S: -1.94
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1