1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 624933
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O3/c1-19-9-5-17(6-10-19)13-22(12-11-20(17)2)15(24)4-8-21-7-3-14(23)18-16(21)25/h3,7H,4-6,8-13H2,1-2H3,(H,18,23,25)
• InChIKey: JFWSACDJINCCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.830705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.433171
• LogD (pH = 7.4): -3.1058538
• Log P: -1.8457435
• 摩尔折射率: 94.6564 cm^3
• 极化性: 36.33347 Å^3
• 极化表面积: 76.2 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.6
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3