(1S,5R)-6-(2-methoxyethyl)-3-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 597797
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3c(C)cccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-3-4-6-17(14)25-13-18(22)20-11-15-7-8-16(12-20)21(19(15)23)9-10-24-2/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JUKRVJRVLXCYOR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[(2-methylphenyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6326374
• LogD (pH = 7.4): 1.6326375
• Log P: 1.6326375
• 摩尔折射率: 100.2941 cm^3
• 极化性: 38.89656 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6