4-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 615994
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C22H31NO2/c1-22(2,25)11-10-15-4-3-5-18(12-15)21(24)23-13-19-16-6-7-17(9-8-16)20(19)14-23/h3-5,12,16-17,19-20,25H,6-11,13-14H2,1-2H3/t16-,17+,19-,20+
• InChIKey: STPASUKXHHEZCY-TZRIAGMCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6057367
• LogD (pH = 7.4): 3.605737
• Log P: 3.605737
• 摩尔折射率: 101.3377 cm^3
• 极化性: 39.13978 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4