8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 512252
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-16-13-18(17-5-3-6-17)23-20(22-16)24-10-7-21(8-11-24)14-19(26)25(15-21)9-4-12-27-2/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: DSIKNHXEUIKBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7177763
• LogD (pH = 7.4): 1.7758354
• Log P: 1.7766294
• 摩尔折射率: 106.7501 cm^3
• 极化性: 40.55006 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.58
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6