2-(1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase编号: 765503
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H21N5O2/c21-17(26)10-25-16-7-2-1-5-14(16)20(19(25)27)8-9-24(11-20)18-13-4-3-6-15(13)22-12-23-18/h1-2,5,7,12H,3-4,6,8-11H2,(H2,21,26)
• InChIKey: XDIYNGULFXTUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC传统名: 2-(1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• 别名: 2-[1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.277404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78720134
• LogD (pH = 7.4): 1.0983578
• Log P: 1.1042689
• 摩尔折射率: 101.3867 cm^3
• 极化性: 37.764603 Å^3
• 极化表面积: 92.42 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: 1.08
• LOG S: -2.77
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3