(1S,5R)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 519604
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCSc3cc4c(OCCO4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O4S/c1-20-14-3-2-13(19(20)23)11-21(12-14)18(22)6-9-26-15-4-5-16-17(10-15)25-8-7-24-16/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: IVCUIWJRGRECRG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1238927
• LogD (pH = 7.4): 1.1238928
• Log P: 1.1238928
• 摩尔折射率: 99.7678 cm^3
• 极化性: 38.930336 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4