methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 864898
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(c(c2c(s1)nc(CN1C[C@H]3[C@H](CC1)CCCC3)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cocc1)ccc(n2)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C24H27N3O4S/c1-30-24(29)21-20(26-22(28)17-9-11-31-14-17)19-7-6-18(25-23(19)32-21)13-27-10-8-15-4-2-3-5-16(15)12-27/h6-7,9,11,14-16H,2-5,8,10,12-13H2,1H3,(H,26,28)/t15-,16-/m0/s1
• InChIKey: QDMVVZBBTGBIRI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-6-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.084266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.437745
• LogD (pH = 7.4): 4.1981144
• Log P: 4.6539116
• 摩尔折射率: 123.6326 cm^3
• 极化性: 47.36753 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.73
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5