1-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 560572
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H30N4O3/c1-18-4-2-5-19(14-18)15-25-10-3-8-23(16-25)9-13-27(17-23)21(29)7-12-26-11-6-20(28)24-22(26)30/h2,4-6,11,14H,3,7-10,12-13,15-17H2,1H3,(H,24,28,30)
• InChIKey: IRVPJGOZWHNHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.837468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7097882
• LogD (pH = 7.4): -0.13602296
• Log P: 1.1200166
• 摩尔折射率: 115.701 cm^3
• 极化性: 44.287098 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.6
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5