1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 574096
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)C(N2Cc3c(CC2)cccc3)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c1-15(23-11-10-16-6-2-3-7-17(16)12-23)21(25)24-13-18(14-24)26-20-9-5-4-8-19(20)22/h2-9,15,18H,10-14H2,1H3
• InChIKey: LQWFADOHXOSACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]propan-1-one
• 别名: 2-{2-[3-(2-fluorophenoxy)-1-azetidinyl]-1-methyl-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4221511
• LogD (pH = 7.4): 3.015873
• Log P: 3.3166819
• 摩尔折射率: 98.5742 cm^3
• 极化性: 38.02261 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4