N-[4-methoxy-3-({[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 792260
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C[C@H](NC(=O)Nc2cc(NC(=O)C)ccc2OC)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1OC)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-11(2)22-9-15(17(10-22)26-5)21-18(24)20-14-8-13(19-12(3)23)6-7-16(14)25-4/h6-8,11,15,17H,9-10H2,1-5H3,(H,19,23)(H2,20,21,24)/t15-,17-/m0/s1
• InChIKey: FBAGFHYFGADYSH-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-({[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[3-({[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]carbamoyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-{3-[({[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}carbonyl)amino]-4-methoxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.807089
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7550262
• LogD (pH = 7.4): 0.01906618
• Log P: 0.874187
• 摩尔折射率: 101.422 cm^3
• 极化性: 38.155376 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: 1.14
• LOG S: -2.83
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6