2-({4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 817884
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O2S/c24-10-11-26-20-8-5-18(6-9-20)21(25)23-14-17-4-7-19(15-23)22(13-17)12-16-2-1-3-16/h5-6,8-9,16-17,19,24H,1-4,7,10-15H2/t17-,19-/m1/s1
• InChIKey: KCHTZEXLLLDUMA-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72078925
• LogD (pH = 7.4): 0.7303177
• Log P: 2.5920196
• 摩尔折射率: 108.5987 cm^3
• 极化性: 41.94468 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6