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

• ChemBase编号: 536814
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(NCC(=O)NC(C)C)c1cc(C(=O)NC[C@@H]2NCCC2)ccc1
• Canonical SMILES: CC(NC(=O)CNS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CCCN1)C
• InChI: InChI=1S/C17H26N4O4S/c1-12(2)21-16(22)11-20-26(24,25)15-7-3-5-13(9-15)17(23)19-10-14-6-4-8-18-14/h3,5,7,9,12,14,18,20H,4,6,8,10-11H2,1-2H3,(H,19,23)(H,21,22)/t14-/m1/s1
• InChIKey: DRYDZEHRTVIYPR-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-[(isopropylcarbamoyl)methylsulfamoyl]-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 3-({[2-(isopropylamino)-2-oxoethyl]amino}sulfonyl)-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.777542
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5863004
• LogD (pH = 7.4): -3.1653397
• Log P: -1.2019106
• 摩尔折射率: 98.9942 cm^3
• 极化性: 38.915386 Å^3
• 极化表面积: 116.4 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: 5
• 质子供体: 4
• Log P: -0.19
• LOG S: -3.14
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 7