1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 612710
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H25NO2/c21-12-14-3-1-13(2-4-14)9-19(22)20-10-17-15-5-6-16(8-7-15)18(17)11-20/h1-4,15-18,21H,5-12H2/t15-,16+,17-,18+
• InChIKey: DTTWDEMFQQIMPR-USTZCAOPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1555207
• LogD (pH = 7.4): 2.1555207
• Log P: 2.1555207
• 摩尔折射率: 86.9761 cm^3
• 极化性: 33.901424 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3