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

• ChemBase编号: 856794
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O2S/c23-9-10-25-19-7-4-17(5-8-19)20(24)22-13-16-3-6-18(14-22)21(12-16)11-15-1-2-15/h4-5,7-8,15-16,18,23H,1-3,6,9-14H2/t16-,18-/m1/s1
• InChIKey: HCGNYHJRBUDSBI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(1R*,5R*)-6-(cyclopropylmethyl)-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): -1.0766553
• LogD (pH = 7.4): 0.49391437
• Log P: 2.147451
• 摩尔折射率: 103.9977 cm^3
• 极化性: 40.102768 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: 2.09
• LOG S: -3.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6