1-(6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one

• ChemBase编号: 200166
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(Cc2c(C1)cc(c(c2)OC)OC)(C)C)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1Cc2cc(OC)c(cc2CC1(C)C)OC
• InChI: InChI=1S/C18H27NO3/c1-6-7-8-17(20)19-12-14-10-16(22-5)15(21-4)9-13(14)11-18(19,2)3/h9-10H,6-8,11-12H2,1-5H3
• InChIKey: ORDNTBFIBILHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)pentan-1-one

登记号

• PubChem SID: 164256076
• PubChem CID: 1805275

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1529057
• LogD (pH = 7.4): 3.1529078
• Log P: 3.1529078
• 摩尔折射率: 87.9938 cm^3
• 极化性: 34.251514 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds