N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 574332
• 分子式: C15H25N3O2S2
• 平均质量: 343.5079
• 单一同位素质量: 343.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c(s2)CCCC3)CC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H25N3O2S2/c1-2-22(19,20)16-9-12-7-8-18(10-12)11-15-17-13-5-3-4-6-14(13)21-15/h12,16H,2-11H2,1H3
• InChIKey: MJTMRQHNVLVPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide
• 别名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.366873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5090819
• LogD (pH = 7.4): 0.9827471
• Log P: 1.1968606
• 摩尔折射率: 89.5498 cm^3
• 极化性: 35.456993 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.72
• LOG S: -3.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5