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

• ChemBase编号: 477037
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cc(CC(=O)N2C[C@H]3CC[C@@H]2CN(C3)C)cc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-20-10-13-5-6-15(12-20)21(11-13)18(22)9-14-7-16(23-2)19(25-4)17(8-14)24-3/h7-8,13,15H,5-6,9-12H2,1-4H3/t13-,15+/m0/s1
• InChIKey: CQHUPITXMWSFEF-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8481617
• LogD (pH = 7.4): -0.15090017
• Log P: 1.1955955
• 摩尔折射率: 96.2423 cm^3
• 极化性: 37.583874 Å^3
• 极化表面积: 51.24 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: 1.57
• LOG S: -3.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5