methyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 523106
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: N1(c2cc(C(=O)OC)ncn2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FN3O2/c1-22-16(21)14-8-15(19-10-18-14)20-7-6-12(9-20)11-2-4-13(17)5-3-11/h2-5,8,10,12H,6-7,9H2,1H3
• InChIKey: BNHYMXDAWWXERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[3-(4-fluorophenyl)-1-pyrrolidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9884722
• LogD (pH = 7.4): 2.9888358
• Log P: 2.9888403
• 摩尔折射率: 81.4417 cm^3
• 极化性: 29.963238 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4