N-[(2S)-pyrrolidin-2-ylmethyl]-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 670275
• 分子式: C14H18F3N3O3S
• 平均质量: 365.3712296
• 单一同位素质量: 365.10209711
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NC[C@@H]1CCCN1
• InChI: InChI=1S/C14H18F3N3O3S/c15-14(16,17)9-20-24(22,23)12-5-1-3-10(7-12)13(21)19-8-11-4-2-6-18-11/h1,3,5,7,11,18,20H,2,4,6,8-9H2,(H,19,21)/t11-/m0/s1
• InChIKey: WUJCMUGUNFWCPA-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.352634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2243724
• LogD (pH = 7.4): -1.0961014
• Log P: -0.20462997
• 摩尔折射率: 82.4734 cm^3
• 极化性: 31.59085 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6