9-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 748332
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H29N5O2S/c1-27-18-21-15(20)11-16(22-18)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-14-3-2-10-26-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: IQFTZHZVOGVUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-amino-2-(methylthio)pyrimidin-4-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40102553
• LogD (pH = 7.4): 1.7364591
• Log P: 2.127904
• 摩尔折射率: 110.6 cm^3
• 极化性: 41.250908 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.54
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4