methyl 6-{2-azabicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 662254
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c1(c(c2c(s1)nc(CN1C3C=CC(C1)C3)cc2)NC(=O)c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1C)ccc(n2)CN1CC2CC1C=C2
• InChI: InChI=1S/C24H23N3O3S/c1-14-5-3-4-6-18(14)22(28)26-20-19-10-8-16(13-27-12-15-7-9-17(27)11-15)25-23(19)31-21(20)24(29)30-2/h3-10,15,17H,11-13H2,1-2H3,(H,26,28)
• InChIKey: SAKKEQIBSSLLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-azabicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{2-azabicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-(2-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(2-azabicyclo[2.2.1]hept-5-en-2-ylmethyl)-3-[(2-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.117018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9422588
• LogD (pH = 7.4): 4.9538016
• Log P: 5.0087104
• 摩尔折射率: 123.1132 cm^3
• 极化性: 46.473698 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.81
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5