6-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 612253
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)CCC(=O)N(C3)C2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H28N4O3/c24-16-11-14(20-18(26)21-16)12-22-9-7-19(8-10-22)6-5-17(25)23(13-19)15-3-1-2-4-15/h11,15H,1-10,12-13H2,(H2,20,21,24,26)
• InChIKey: VONYMKMTEUOTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.694596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.928209
• LogD (pH = 7.4): -0.22710727
• Log P: 0.24786349
• 摩尔折射率: 98.6342 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3