8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 332748
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CCCOC)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C19H31N5O3/c1-14(2)27-16-11-15(21-18(20)22-16)23-8-5-19(6-9-23)12-17(25)24(13-19)7-4-10-26-3/h11,14H,4-10,12-13H2,1-3H3,(H2,20,21,22)
• InChIKey: CFEKZHQEKOKWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-amino-6-isopropoxypyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-amino-6-isopropoxy-4-pyrimidinyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.346535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.012296691
• LogD (pH = 7.4): 1.158544
• Log P: 1.265225
• 摩尔折射率: 106.5249 cm^3
• 极化性: 39.59848 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7