8-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 654117
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c12c3C(=O)OCc2ccc(c1ccc3)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C20H23NO3/c1-13-10-21(9-8-20(13,2)23)11-14-6-7-15-12-24-19(22)17-5-3-4-16(14)18(15)17/h3-7,13,23H,8-12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: RXKXJZUPPJVLFM-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-1H,3H-benzo[de]isochromen-1-one

理论计算性质

JChem

• Acid pKa: 14.71804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7807682
• LogD (pH = 7.4): 0.6619692
• Log P: 2.5367835
• 摩尔折射率: 94.4097 cm^3
• 极化性: 37.68456 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2