(1S,6R)-9-{[5-(hydroxymethyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 637513
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C13H18N2O3/c16-8-12-4-3-11(18-12)7-15-9-1-2-10(15)6-14-13(17)5-9/h3-4,9-10,16H,1-2,5-8H2,(H,14,17)/t9-,10+/m1/s1
• InChIKey: QUCZZBPBJPKWQM-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-(hydroxymethyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[5-(hydroxymethyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(hydroxymethyl)-2-furyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.496064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1889968
• LogD (pH = 7.4): -1.4253489
• Log P: -0.38692325
• 摩尔折射率: 66.1003 cm^3
• 极化性: 25.690996 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.14
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3