N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide

• ChemBase编号: 559427
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCCCC2)CC1)N(Cc1ccccc1)C
• Canonical SMILES: CN(S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c1-22(15-16-9-5-4-6-10-16)25(23,24)21-19-14-13-18(19)20-17-11-7-2-3-8-12-17/h4-6,9-10,17-21H,2-3,7-8,11-15H2,1H3/t18-,19+/m1/s1
• InChIKey: SQQQLLUDHHTRJY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide
• IUPAC传统名: N-benzyl-N-methyl{[(1S,2R)-2-(cycloheptylamino)cyclobutyl]amino}sulfonamide
• 别名: N-benzyl-N'-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.843504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36478442
• LogD (pH = 7.4): 0.72525257
• Log P: 2.583607
• 摩尔折射率: 101.3653 cm^3
• 极化性: 41.16983 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5