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

• ChemBase编号: 649405
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-13-5-6-18(27-13)16-11-24(12-17(16)23-14(2)25)10-15-8-21-20(22-9-15)19-4-3-7-26-19/h3-9,16-17H,10-12H2,1-2H3,(H,23,25)/t16-,17-/m1/s1
• InChIKey: VUNUYYTUHFCBQA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9273133
• LogD (pH = 7.4): 0.79757196
• Log P: 1.3074439
• 摩尔折射率: 110.8724 cm^3
• 极化性: 38.819923 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.86
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5