2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 607097
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC(=O)NCc3c(OC)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-25-17-6-4-3-5-15(17)9-19-18(22)13-20-10-14-7-8-16(20)12-21(11-14)26(2,23)24/h3-6,14,16H,7-13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: JPIHEZJMCAAFSP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: N-(2-methoxybenzyl)-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.989847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.125338
• LogD (pH = 7.4): -0.24716084
• Log P: -0.20917304
• 摩尔折射率: 99.6111 cm^3
• 极化性: 39.721832 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5