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

• ChemBase编号: 843431
• 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)Cn3c(=O)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H24N4O4S/c1-17(2)25(23,24)19-9-13-6-7-14(11-19)20(10-13)16(22)12-18-8-4-3-5-15(18)21/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HJIWSYSCHOENNQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.245247
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.510634
• LogD (pH = 7.4): -1.5106326
• Log P: -1.5106326
• 摩尔折射率: 94.954 cm^3
• 极化性: 36.86745 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: -1.58
• LOG S: -1.85
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2