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

• ChemBase编号: 389823
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3S/c24-9-12-27-20-5-2-17(3-6-20)21(25)23-14-16-1-4-19(23)15-22(13-16)18-7-10-26-11-8-18/h2-3,5-6,16,18-19,24H,1,4,7-15H2/t16-,19+/m0/s1
• InChIKey: AUUYLPKTIAWJOJ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9395249
• LogD (pH = 7.4): -0.41998193
• Log P: 1.3280598
• 摩尔折射率: 110.5312 cm^3
• 极化性: 42.640205 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5