(1R,5R)-6-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 737147
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-12-7-18-16(13(2)17(12)22)11-20-8-14-5-6-15(20)10-21(9-14)25(23,24)19(3)4/h7,14-15H,5-6,8-11H2,1-4H3,(H,18,22)/t14-,15-/m1/s1
• InChIKey: MKXNJURGTHBBFC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.837645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0923134
• LogD (pH = 7.4): -0.007701908
• Log P: 0.059198517
• 摩尔折射率: 99.732 cm^3
• 极化性: 38.96547 Å^3
• 极化表面积: 72.96 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: -0.17
• LOG S: -2.04
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2