7-cyclopentyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 614028
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H26N4O3/c24-16(13-21-10-4-9-20-18(21)26)22-12-8-19(14-22)7-3-11-23(17(19)25)15-5-1-2-6-15/h4,9-10,15H,1-3,5-8,11-14H2
• InChIKey: RYKLCLRVDMDECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0022712941
• LogD (pH = 7.4): 0.0022733253
• Log P: 0.002273352
• 摩尔折射率: 96.7018 cm^3
• 极化性: 36.96732 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: 0.49
• LOG S: -2.23
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3