N-methyl-N-[(5-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 579286
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C)C)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-17(24(3,21)22)10-14-6-7-15(23-14)11-19-8-12-4-5-13(9-19)18(2)16(12)20/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: BWYJCGLYAJRTDH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5891042
• LogD (pH = 7.4): -1.8445253
• Log P: -0.68411
• 摩尔折射率: 90.8287 cm^3
• 极化性: 35.94313 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4