2-methoxy-N-[3-({[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)-4-methylphenyl]acetamide

• ChemBase编号: 834412
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N[C@H]1CN(C[C@@H]1OC)C)C
• InChI: InChI=1S/C17H26N4O4/c1-11-5-6-12(18-16(22)10-24-3)7-13(11)19-17(23)20-14-8-21(2)9-15(14)25-4/h5-7,14-15H,8-10H2,1-4H3,(H,18,22)(H2,19,20,23)/t14-,15-/m0/s1
• InChIKey: GGNNQDNSKDKTBV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-({[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)-4-methylphenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-({[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)-4-methylphenyl]acetamide
• 别名: 2-methoxy-N-{3-[({[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]-4-methylphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.895333
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5807325
• LogD (pH = 7.4): 0.1237558
• Log P: 0.59777516
• 摩尔折射率: 97.286 cm^3
• 极化性: 36.261654 Å^3
• 极化表面积: 91.93 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: 0.57
• LOG S: -2.24
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6