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

• ChemBase编号: 745670
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ccnc(n1)SC
• InChI: InChI=1S/C15H22N4O2S/c1-22-14-16-6-3-12(17-14)19-8-5-15(11-19)4-2-7-18(9-10-20)13(15)21/h3,6,20H,2,4-5,7-11H2,1H3
• InChIKey: XLXBKPPLRPPCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0141402
• LogD (pH = 7.4): 1.3152636
• Log P: 1.3210471
• 摩尔折射率: 89.0745 cm^3
• 极化性: 33.409794 Å^3
• 极化表面积: 69.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 69.56 Å^2