5-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 818871
• 分子式: C17H25N5O5
• 平均质量: 379.4109
• 单一同位素质量: 379.18556893
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H25N5O5/c1-20(2)7-8-22-11-17(27-16(22)26)3-5-21(6-4-17)13(23)9-12-10-18-15(25)19-14(12)24/h10H,3-9,11H2,1-2H3,(H2,18,19,24,25)
• InChIKey: IVPRRWJVHDPXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}-2-oxoethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.699358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9029193
• LogD (pH = 7.4): -3.149313
• Log P: -2.2438264
• 摩尔折射率: 95.494 cm^3
• 极化性: 36.82021 Å^3
• 极化表面积: 111.29 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.08
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5