2-methyl-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 329427
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H27NO3/c1-20(2,23)10-9-13-3-5-14(6-4-13)19(22)21-11-15-16(12-21)18-8-7-17(15)24-18/h3-6,15-18,23H,7-12H2,1-2H3/t15-,16+,17+,18-
• InChIKey: IDEUIKMKTIDCHL-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-{4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9668044
• LogD (pH = 7.4): 1.9668045
• Log P: 1.9668045
• 摩尔折射率: 93.674 cm^3
• 极化性: 36.148457 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4