2-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 546631
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-14-22-20(27)21(25-14)10-12-26(13-11-21)19-16-8-5-9-17(16)23-18(24-19)15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3,(H,22,25,27)
• InChIKey: SUUSIUORXKSFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6876824
• LogD (pH = 7.4): 3.0842743
• Log P: 3.0924883
• 摩尔折射率: 115.2622 cm^3
• 极化性: 39.79637 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 2