(1R,5R)-6-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 821262
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@H]2CN(S(=O)(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H28N4O4S/c1-5-21-13(2)6-9-16(17(21)23)18(24)22-11-14-7-8-15(22)12-20(10-14)27(25,26)19(3)4/h6,9,14-15H,5,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: WXIYESINZXSWHS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N,N-dimethyl-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): -0.8424948
• LogD (pH = 7.4): -0.84249216
• Log P: -0.84249216
• 摩尔折射率: 105.5114 cm^3
• 极化性: 40.52914 Å^3
• 极化表面积: 81.24 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: 0
• Log P: -1.07
• LOG S: -2.49
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2