1,7,7-trimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 196163
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3
• InChIKey: GDTCGBFQPMGYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164252073
• PubChem CID: 2898163

理论计算性质

• Acid pKa: 18.173517
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4494932
• LogD (pH = 7.4): 3.4494965
• Log P: 3.4494965
• 摩尔折射率: 90.2221 cm^3
• 极化性: 35.199394 Å^3
• 极化表面积: 37.38 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