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

• ChemBase编号: 616863
• 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)CC=C(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H30N2O2S/c1-16(2)9-10-22-13-17-3-6-19(22)15-23(14-17)21(25)18-4-7-20(8-5-18)26-12-11-24/h4-5,7-9,17,19,24H,3,6,10-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: NWYJSGAFPBYCRA-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.018423274
• LogD (pH = 7.4): 1.7512548
• Log P: 2.7281199
• 摩尔折射率: 111.1739 cm^3
• 极化性: 42.434593 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: 3.02
• LOG S: -4.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6