N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methylphenoxy)ethane-1-sulfonamide

• ChemBase编号: 449104
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCCC2)CC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C19H30N2O3S/c1-15-7-9-17(10-8-15)24-13-14-25(22,23)21-19-12-11-18(19)20-16-5-3-2-4-6-16/h7-10,16,18-21H,2-6,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: KJUJYXJELDPAPG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methylphenoxy)ethane-1-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(4-methylphenoxy)ethanesulfonamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-(4-methylphenoxy)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.468507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19770123
• LogD (pH = 7.4): 0.97492623
• Log P: 2.6133606
• 摩尔折射率: 99.3008 cm^3
• 极化性: 40.247578 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.54
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7