3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 486549
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(NCc1ncccc1C)c1cc(C(=O)NC[C@@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncccc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C19H24N4O3S/c1-14-5-3-10-21-18(14)13-23-27(25,26)17-8-2-6-15(11-17)19(24)22-12-16-7-4-9-20-16/h2-3,5-6,8,10-11,16,20,23H,4,7,9,12-13H2,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: VVGDJBRVXYJOKQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 3-({[(3-methylpyridin-2-yl)methyl]amino}sulfonyl)-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.785055
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2076402
• LogD (pH = 7.4): -1.7341161
• Log P: 0.23363979
• 摩尔折射率: 103.998 cm^3
• 极化性: 40.75355 Å^3
• 极化表面积: 100.19 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: 5
• 质子供体: 3
• Log P: 0.81
• LOG S: -1.42
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6