7-(cyclopropylmethyl)-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 762887
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H26N4OS/c1-24-17-19-9-15(10-20-17)11-21-8-6-18(13-21)5-2-7-22(16(18)23)12-14-3-4-14/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: OIQVGFSBRGYQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6319347
• LogD (pH = 7.4): 1.1419786
• Log P: 2.0306218
• 摩尔折射率: 98.5248 cm^3
• 极化性: 37.942867 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4