7-cyclopentyl-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 550351
• 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)Cc2c(=O)[nH]cnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C19H26N4O3/c24-16(10-14-11-20-13-21-17(14)25)22-9-7-19(12-22)6-3-8-23(18(19)26)15-4-1-2-5-15/h11,13,15H,1-10,12H2,(H,20,21,25)
• InChIKey: CSWKUEHAXQCUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.377996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0909887
• LogD (pH = 7.4): -0.09490965
• Log P: -0.09088484
• 摩尔折射率: 96.1244 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 0.26
• LOG S: -3.35
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3