N-[(3S,5S)-5-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 357846
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)N2CCOCC2)C1)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1ncc[nH]1)C)NC(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N6O3/c1-20-10-12(19-16(24)22-5-7-25-8-6-22)9-13(20)15(23)21(2)11-14-17-3-4-18-14/h3-4,12-13H,5-11H2,1-2H3,(H,17,18)(H,19,24)/t12-,13-/m0/s1
• InChIKey: YONNSMTYLDLTLP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• 别名: N-((3S,5S)-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.605414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7788029
• LogD (pH = 7.4): -2.0367339
• Log P: -1.934941
• 摩尔折射率: 91.8328 cm^3
• 极化性: 35.47177 Å^3
• 极化表面积: 93.8 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: 2
• Log P: -1.91
• LOG S: -1.43
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4