methyl 6-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate

• ChemBase编号: 660384
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C19H18FN3O2/c1-25-19(24)18-4-2-3-13(21-18)10-23-8-7-17-15(11-23)14-9-12(20)5-6-16(14)22-17/h2-6,9,22H,7-8,10-11H2,1H3
• InChIKey: ADTONEBBOKISHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate
• 别名: methyl 6-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.985647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5188293
• LogD (pH = 7.4): 2.662714
• Log P: 2.6648946
• 摩尔折射率: 92.7879 cm^3
• 极化性: 36.379513 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.85
• LOG S: -2.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4