1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 347883
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1cc(CC(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)cc(c1OC)OC
• InChI: InChI=1S/C20H27NO4/c1-23-17-6-12(7-18(24-2)20(17)25-3)8-19(22)21-10-15-13-4-5-14(9-13)16(15)11-21/h6-7,13-16H,4-5,8-11H2,1-3H3/t13-,14+,15-,16+
• InChIKey: JMQZIDZOEQANKI-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[(3,4,5-trimethoxyphenyl)acetyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.005288
• LogD (pH = 7.4): 2.005288
• Log P: 2.005288
• 摩尔折射率: 94.9488 cm^3
• 极化性: 37.16995 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5