N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 656237
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c3c(ncn2)CCC3)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)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H22N4O2/c1-11-6-7-17(24-11)14-8-22(9-16(14)21-12(2)23)18-13-4-3-5-15(13)19-10-20-18/h6-7,10,14,16H,3-5,8-9H2,1-2H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: NAFHAMFRRAJCSF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.926479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2690091
• LogD (pH = 7.4): 1.576206
• Log P: 1.5820101
• 摩尔折射率: 91.7272 cm^3
• 极化性: 34.089092 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3