2-(3-methoxypropyl)-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822249
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCOC)CC2)cc(nc1NC)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2cc(C)nc(n2)NC)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15-13-16(22-18(20-2)21-15)23-10-7-19(8-11-23)6-5-17(25)24(14-19)9-4-12-26-3/h13H,4-12,14H2,1-3H3,(H,20,21,22)
• InChIKey: OVBVLYNWZKHPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.997744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87362564
• LogD (pH = 7.4): 0.34285337
• Log P: 0.9326987
• 摩尔折射率: 105.2667 cm^3
• 极化性: 38.819126 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6