7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 787909
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1c(N2CC3(CN(CC4CC4)CCC3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C17H26N4S/c1-22-16-18-8-5-15(19-16)21-10-7-17(13-21)6-2-9-20(12-17)11-14-3-4-14/h5,8,14H,2-4,6-7,9-13H2,1H3
• InChIKey: LTOSUICIYXWBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[2-(methylthio)-4-pyrimidinyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28403902
• LogD (pH = 7.4): 1.1894348
• Log P: 3.3875995
• 摩尔折射率: 94.8929 cm^3
• 极化性: 36.031406 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4