N-[(3S,5S)-5-[(furan-3-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 665476
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)N2CCOCC2)C1)C)N(Cc1cocc1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1cocc1)C)NC(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-19-11-14(18-17(23)21-4-7-24-8-5-21)9-15(19)16(22)20(2)10-13-3-6-25-12-13/h3,6,12,14-15H,4-5,7-11H2,1-2H3,(H,18,23)/t14-,15-/m0/s1
• InChIKey: RYVPJHXGOWJFQE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-[(furan-3-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-[(furan-3-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• 别名: N-((3S,5S)-5-{[(3-furylmethyl)(methyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9298062
• LogD (pH = 7.4): -0.82087886
• Log P: -0.749392
• 摩尔折射率: 92.0644 cm^3
• 极化性: 35.51717 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.52
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4