methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(pyrrolidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 563015
• 分子式: C23H22FN3O3S
• 平均质量: 439.5024832
• 单一同位素质量: 439.1365908
• SMILES: c1(c(c2c(s1)nc(CN1CCCC1)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1cccc(c1)F)ccc(n2)CN1CCCC1
• InChI: InChI=1S/C23H22FN3O3S/c1-30-23(29)21-20(26-19(28)10-7-15-5-4-6-16(24)13-15)18-9-8-17(25-22(18)31-21)14-27-11-2-3-12-27/h4-10,13H,2-3,11-12,14H2,1H3,(H,26,28)/b10-7+
• InChIKey: DJVJSMBMHGBUQH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(pyrrolidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(pyrrolidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-(1-pyrrolidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0846798
• LogD (pH = 7.4): 4.665774
• Log P: 4.953487
• 摩尔折射率: 120.0603 cm^3
• 极化性: 45.210014 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6