6-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 464318
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC3(C2)CCC(=O)N(C3)Cc2ccccn2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H25N5O3/c26-17-10-16(22-19(28)23-17)11-24-9-3-6-20(13-24)7-5-18(27)25(14-20)12-15-4-1-2-8-21-15/h1-2,4,8,10H,3,5-7,9,11-14H2,(H2,22,23,26,28)
• InChIKey: XNUJERIKFUHBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.692817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4025989
• LogD (pH = 7.4): -0.74047166
• Log P: -0.36265835
• 摩尔折射率: 104.0005 cm^3
• 极化性: 39.808434 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.08
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4