(1S,5R)-3-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 350394
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)SCCO
• InChI: InChI=1S/C19H26N2O4S/c1-25-10-8-21-16-5-2-15(19(21)24)12-20(13-16)18(23)14-3-6-17(7-4-14)26-11-9-22/h3-4,6-7,15-16,22H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RUQWJLBVARTFMM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{4-[(2-hydroxyethyl)thio]benzoyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

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): 0.6603619
• LogD (pH = 7.4): 0.6603622
• Log P: 0.6603622
• 摩尔折射率: 102.7724 cm^3
• 极化性: 39.39809 Å^3
• 极化表面积: 70.08 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: 0.21
• LOG S: -3.45
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7