2-(4-cyclopentylpyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 685190
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(C3CCCC3)ccn2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c24-13-12-22-10-3-7-19(17(22)25)8-11-23(14-19)18-20-9-6-16(21-18)15-4-1-2-5-15/h6,9,15,24H,1-5,7-8,10-14H2
• InChIKey: DUMVXNAGBZSXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylpyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-cyclopentylpyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-cyclopentyl-2-pyrimidinyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8896779
• LogD (pH = 7.4): 1.8985616
• Log P: 1.898676
• 摩尔折射率: 97.1948 cm^3
• 极化性: 36.879486 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4