1-(1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase编号: 190932
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)[O-])C1[NH+](C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: [O-]c1c(c(=O)n(c(=O)n1C)C)C1c2ccccc2CC([NH+]1C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)10-11-8-6-7-9-12(11)14(21(18)5)13-15(22)19(3)17(24)20(4)16(13)23/h6-9,14,22H,10H2,1-5H3
• InChIKey: XLOYQRFIVDDJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC传统名: 1-(1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)-2,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-2-ium

登记号

• PubChem SID: 164246842
• PubChem CID: 3730866

理论计算性质

• Acid pKa: 6.354339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5959464
• LogD (pH = 7.4): 0.2069704
• Log P: 0.19822885
• 摩尔折射率: 123.1164 cm^3
• 极化性: 34.859844 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds