3-{methyl[(4-methylphenyl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 570964
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(N(Cc1ccc(cc1)C)C)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: Cc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C21H27N3O3S/c1-16-8-10-17(11-9-16)15-24(2)28(26,27)20-7-3-5-18(13-20)21(25)23-14-19-6-4-12-22-19/h3,5,7-11,13,19,22H,4,6,12,14-15H2,1-2H3,(H,23,25)/t19-/m0/s1
• InChIKey: NHXDKACLMMVNKO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(4-methylphenyl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-{methyl[(4-methylphenyl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 3-{[methyl(4-methylbenzyl)amino]sulfonyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.990468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.795512
• LogD (pH = 7.4): -0.45987007
• Log P: 2.4400008
• 摩尔折射率: 111.5738 cm^3
• 极化性: 43.4761 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.78
• LOG S: -4.5
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6