2,5-dimethyl-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]thiophene-3-sulfonamide

• ChemBase编号: 707953
• 分子式: C18H31N3O2S2
• 平均质量: 385.58764
• 单一同位素质量: 385.18576925
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N[C@@H]1[C@H](NC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(sc1C)C)C
• InChI: InChI=1S/C18H31N3O2S2/c1-12(2)21-9-7-15(8-10-21)19-16-5-6-17(16)20-25(22,23)18-11-13(3)24-14(18)4/h11-12,15-17,19-20H,5-10H2,1-4H3/t16-,17+/m1/s1
• InChIKey: INVNWXGMEXYPDZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]thiophene-3-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-isopropylpiperidin-4-yl)amino]cyclobutyl]-2,5-dimethylthiophene-3-sulfonamide
• 别名: N-{(1S*,2R*)-2-[(1-isopropyl-4-piperidinyl)amino]cyclobutyl}-2,5-dimethyl-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.142766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3967807
• LogD (pH = 7.4): 0.1765924
• Log P: 2.3148608
• 摩尔折射率: 104.5553 cm^3
• 极化性: 41.50152 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5