2-cyclopentyl-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827756
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cn1cccnc1=O
• InChI: InChI=1S/C20H28N4O3/c25-17-6-7-20(15-24(17)16-4-1-2-5-16)8-12-22(13-9-20)18(26)14-23-11-3-10-21-19(23)27/h3,10-11,16H,1-2,4-9,12-15H2
• InChIKey: SRODZXNLCNVGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(2-oxopyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.237326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06509323
• LogD (pH = 7.4): -0.065092355
• Log P: -0.06509235
• 摩尔折射率: 101.251 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3