5-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)-2-methoxybenzamide

• ChemBase编号: 679521
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(C(=O)N)c(ccc(NC(=O)N[C@@H]2C[C@H](N(C2)C)CO)c1)OC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C15H22N4O4/c1-19-7-10(5-11(19)8-20)18-15(22)17-9-3-4-13(23-2)12(6-9)14(16)21/h3-4,6,10-11,20H,5,7-8H2,1-2H3,(H2,16,21)(H2,17,18,22)/t10-,11+/m1/s1
• InChIKey: KLYWJXQFJJIKSX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)-2-methoxybenzamide
• IUPAC传统名: 5-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)-2-methoxybenzamide
• 别名: 5-[({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.210319
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.3426344
• LogD (pH = 7.4): -1.5777982
• Log P: -0.8694328
• 摩尔折射率: 86.5842 cm^3
• 极化性: 32.39008 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.1
• LOG S: -2.77
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5