N-[(3S,4R)-1-[(3-methylthiophen-2-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 667164
• 分子式: C13H22N2O4S3
• 平均质量: 366.51978
• 单一同位素质量: 366.07417019
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)c1c(ccs1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)S(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C13H22N2O4S3/c1-9(2)11-7-15(8-12(11)14-21(4,16)17)22(18,19)13-10(3)5-6-20-13/h5-6,9,11-12,14H,7-8H2,1-4H3/t11-,12+/m0/s1
• InChIKey: HKHXCAWWVWBUSU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-methylthiophen-2-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(3-methylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-2-thienyl)sulfonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.173648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1624947
• LogD (pH = 7.4): 1.1618555
• Log P: 1.1625028
• 摩尔折射率: 86.4434 cm^3
• 极化性: 35.488514 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3