8-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 773360
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: n1c(N2CCC3(OC(=O)N(C3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H25N5O2S/c1-3-4-9-24-14-18-12(17)10-13(19-14)21-7-5-16(6-8-21)11-20(2)15(22)23-16/h10H,3-9,11H2,1-2H3,(H2,17,18,19)
• InChIKey: KHXSZODLGNHLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[6-amino-2-(butylthio)pyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9635878
• LogD (pH = 7.4): 2.304721
• Log P: 2.670128
• 摩尔折射率: 98.3725 cm^3
• 极化性: 36.465656 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 3.15
• LOG S: -4.45
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5