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

• ChemBase编号: 468796
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H29N5O3/c1-26-16-11-15(21-18(20)22-16)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-14-3-2-10-27-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: GBCYEVPQCHFOOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.355614
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.01736798
• LogD (pH = 7.4): 1.2210575
• Log P: 1.3420155
• 摩尔折射率: 104.3043 cm^3
• 极化性: 38.880817 Å^3
• 极化表面积: 93.81 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 4