(1S,3R)-3-[(dimethylsulfamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 600610
• 分子式: C15H25N3O3S2
• 平均质量: 359.5073
• 单一同位素质量: 359.13373368
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H](C(=O)NCCc2sc(cc2)C)CC1)N(C)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NS(=O)(=O)N(C)C)NCCc1ccc(s1)C
• InChI: InChI=1S/C15H25N3O3S2/c1-11-4-7-14(22-11)8-9-16-15(19)12-5-6-13(10-12)17-23(20,21)18(2)3/h4,7,12-13,17H,5-6,8-10H2,1-3H3,(H,16,19)/t12-,13+/m0/s1
• InChIKey: XABYDJAARFETNY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[(dimethylsulfamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[(dimethylsulfamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[(dimethylamino)sulfonyl]amino}-N-[2-(5-methyl-2-thienyl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.800266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2457788
• LogD (pH = 7.4): 1.2457653
• Log P: 1.2457806
• 摩尔折射率: 92.3279 cm^3
• 极化性: 36.532883 Å^3
• 极化表面积: 78.51 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: 0.56
• LOG S: -2.3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5