2-(3-methylbut-2-en-1-yl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 566840
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H26N4OS/c1-14(2)5-9-22-13-18(12-16(22)23)6-10-21(11-7-18)15-4-8-19-17(20-15)24-3/h4-5,8H,6-7,9-13H2,1-3H3
• InChIKey: QUBUZWVWYCWCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[2-(methylthio)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.548961
• LogD (pH = 7.4): 2.8545523
• Log P: 2.8604608
• 摩尔折射率: 101.8486 cm^3
• 极化性: 38.04177 Å^3
• 极化表面积: 49.33 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: 3.2
• LOG S: -4.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4