(1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 586716
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3ccncc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H23N3O3S/c1-23-9-8-20-14-3-2-13(17(20)22)10-19(11-14)16(21)12-24-15-4-6-18-7-5-15/h4-7,13-14H,2-3,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: YPXYWQYKXSRYMX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(pyridin-4-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20039469
• LogD (pH = 7.4): -0.09994514
• Log P: -0.0984563
• 摩尔折射率: 93.096 cm^3
• 极化性: 36.256783 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6