N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 317451
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H27N3O4/c1-21-15-6-5-14(19(21)24)10-22(11-15)12-18(23)20-9-13-4-7-16(25-2)17(8-13)26-3/h4,7-8,14-15H,5-6,9-12H2,1-3H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: XUVDAJNSYIEAFK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.10178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9636911
• LogD (pH = 7.4): -0.24862967
• Log P: 0.25168657
• 摩尔折射率: 97.8753 cm^3
• 极化性: 38.128357 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6