N,N-dimethyl-5-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 523351
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C15H21N3O3/c1-17(2)15(20)13-6-5-12(21-13)9-18-8-11-4-3-10(16-11)7-14(18)19/h5-6,10-11,16H,3-4,7-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: HWRYFOGJJSSFHR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7064426
• LogD (pH = 7.4): -3.112674
• Log P: -0.48095295
• 摩尔折射率: 77.7582 cm^3
• 极化性: 29.769028 Å^3
• 极化表面积: 65.79 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: 1
• Log P: -0.47
• LOG S: -2.23
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3