N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 474861
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N5O3/c21-12-10(8-18-14(23)20-12)1-4-17-13(22)11-7-15(9-19-11)2-5-16-6-3-15/h8,11,16,19H,1-7,9H2,(H,17,22)(H2,18,20,21,23)
• InChIKey: YAMCFMXMNMJMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.062109
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -8.451259
• LogD (pH = 7.4): -7.1566043
• Log P: -3.024391
• 摩尔折射率: 83.4779 cm^3
• 极化性: 32.668613 Å^3
• 极化表面积: 111.36 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: 5
• Log P: -1.58
• LOG S: -1.5
• 极化表面积: 118.88 Å^2
• 可自由旋转的化学键: 4