N-[(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 386147
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-17(25-12)15-9-22(10-16(15)21-13(2)23)8-14-6-19-18(11-24-3)20-7-14/h4-7,15-16H,8-11H2,1-3H3,(H,21,23)/t15-,16-/m1/s1
• InChIKey: RMEXJPZLNVQNHT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.757501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.702368
• LogD (pH = 7.4): -0.11366827
• Log P: 0.17893836
• 摩尔折射率: 94.1482 cm^3
• 极化性: 36.051918 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6