(1R,5S)-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 740759
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)C[C@H]1CC2)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H26N2O5/c1-20-14-6-5-13(19(20)23)10-21(11-14)17(22)9-12-7-15(24-2)18(26-4)16(8-12)25-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: QXIQTFNFJLZAPU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(3,4,5-trimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53605944
• LogD (pH = 7.4): 0.53605956
• Log P: 0.53605956
• 摩尔折射率: 95.9155 cm^3
• 极化性: 37.305496 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5