N-[(1S,2R)-2-aminocyclobutyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 628642
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N(CC(=O)N[C@@H]1[C@@H](CC1)N)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C14H21N3O3S/c1-10-3-5-11(6-4-10)17(21(2,19)20)9-14(18)16-13-8-7-12(13)15/h3-6,12-13H,7-9,15H2,1-2H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: XAKLEFWGDLSJKV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• 别名: N~1~-[(1S*,2R*)-2-aminocyclobutyl]-N~2~-(4-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.718971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2485037
• LogD (pH = 7.4): -2.1111648
• Log P: -0.29345298
• 摩尔折射率: 80.3138 cm^3
• 极化性: 32.31918 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.58
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4