N-[(3S,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 782811
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-7-8-19(26-13)16-11-24(12-18(16)22-14(2)25)20-21-10-9-17(23-20)15-5-3-4-6-15/h7-10,15-16,18H,3-6,11-12H2,1-2H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: IBSJERWWJBYIOK-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5763016
• LogD (pH = 7.4): 2.5849297
• Log P: 2.5850408
• 摩尔折射率: 100.095 cm^3
• 极化性: 37.841457 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.97
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4