2-methoxy-N-methyl-5-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzamide

• ChemBase编号: 793464
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H25N3O4S/c1-18-17(21)15-8-14(6-7-16(15)24-3)25(22,23)20-10-12-4-5-13(11-20)19(2)9-12/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: RNFOTIFYVUEVTH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzamide
• 别名: 2-methoxy-N-methyl-5-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.097274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5877103
• LogD (pH = 7.4): 0.03091941
• Log P: 0.36047953
• 摩尔折射率: 96.3191 cm^3
• 极化性: 37.643177 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3