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

• ChemBase编号: 829921
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)NC
• InChI: InChI=1S/C18H27N3O3S/c1-3-9-20-11-14-7-8-16(20)13-21(12-14)25(23,24)17-6-4-5-15(10-17)18(22)19-2/h4-6,10,14,16H,3,7-9,11-13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: GHQGQXLRVFUURO-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0630238
• LogD (pH = 7.4): 0.70035076
• Log P: 1.3974812
• 摩尔折射率: 99.1285 cm^3
• 极化性: 38.7733 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4