(1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 585016
• 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)Cc3ccc(SC)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H26N2O3S/c1-24-10-9-21-16-6-5-15(19(21)23)12-20(13-16)18(22)11-14-3-7-17(25-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KJTCOYGPVLBIKS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[4-(methylthio)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5903147
• LogD (pH = 7.4): 1.590315
• Log P: 1.590315
• 摩尔折射率: 100.3283 cm^3
• 极化性: 38.966892 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: 1.65
• LOG S: -3.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6