7-(cyclobutylmethyl)-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844173
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CSc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CSc1ncccn1
• InChI: InChI=1S/C19H26N4O2S/c24-16(13-26-18-20-8-3-9-21-18)23-11-7-19(14-23)6-2-10-22(17(19)25)12-15-4-1-5-15/h3,8-9,15H,1-2,4-7,10-14H2
• InChIKey: MDOPCFXBSSPMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(pyrimidin-2-ylthio)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.72263
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3407868
• LogD (pH = 7.4): 1.3408517
• Log P: 1.3408525
• 摩尔折射率: 102.4309 cm^3
• 极化性: 39.492092 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5