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

• ChemBase编号: 861981
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)SCCO
• InChI: InChI=1S/C19H28N2O3S/c1-24-10-8-20-12-15-2-5-17(20)14-21(13-15)19(23)16-3-6-18(7-4-16)25-11-9-22/h3-4,6-7,15,17,22H,2,5,8-14H2,1H3/t15-,17-/m1/s1
• InChIKey: XRSXEUMAZUCRBS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(1R*,5R*)-6-(2-methoxyethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3518243
• LogD (pH = 7.4): 0.42189035
• Log P: 1.3198981
• 摩尔折射率: 103.0992 cm^3
• 极化性: 39.686356 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7