N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 331335
• 分子式: C14H19N3O3S2
• 平均质量: 341.44896
• 单一同位素质量: 341.08678348
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)CO)c1cc2sc(nc2cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C14H19N3O3S2/c1-9-15-13-4-3-12(6-14(13)21-9)22(19,20)16-10-5-11(8-18)17(2)7-10/h3-4,6,10-11,16,18H,5,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QBVLUWDPKISBPO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.908497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1395469
• LogD (pH = 7.4): 0.24608128
• Log P: 0.40275478
• 摩尔折射率: 85.1722 cm^3
• 极化性: 35.154938 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.4
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3