3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193365
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCC1=CCCCC1)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)CCC1=CCCCC1
• InChI: InChI=1S/C23H29N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h6,12-13,20,24,27H,3-5,7-11H2,1-2H3,(H,25,31)
• InChIKey: CYDQUPYBBLOGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-[2-(cyclohex-1-en-1-yl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249275
• PubChem CID: 3300518

理论计算性质

• Acid pKa: 6.489361
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5764415
• LogD (pH = 7.4): 2.4429626
• Log P: 2.4401112
• 摩尔折射率: 134.4911 cm^3
• 极化性: 48.169853 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds