N-methyl-N-{[5-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 574932
• 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)CN1CC2(C(=O)NCCC2)CC1)C)C
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-18(24(2,21)22)10-13-4-5-14(23-13)11-19-9-7-16(12-19)6-3-8-17-15(16)20/h4-5H,3,6-12H2,1-2H3,(H,17,20)
• InChIKey: YSEWYLXQBAEWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-({5-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-2-furyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.9458275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9550772
• LogD (pH = 7.4): -2.4035418
• Log P: -0.71354675
• 摩尔折射率: 91.0002 cm^3
• 极化性: 35.94313 Å^3
• 极化表面积: 82.86 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: 1
• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4