3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 611996
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2NCCC2)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-19(9-10-23-2)24(21,22)15-7-3-5-13(11-15)16(20)18-12-14-6-4-8-17-14/h3,5,7,11,14,17H,4,6,8-10,12H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: IDDJJYXIDSFLLL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 3-({methyl[2-(methylthio)ethyl]amino}sulfonyl)-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.991187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2410374
• LogD (pH = 7.4): -1.9053955
• Log P: 0.9944753
• 摩尔折射率: 99.0459 cm^3
• 极化性: 38.88653 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7