methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 617728
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c(c2c(s1)nc(CN1C[C@H]3[C@H](CC1)CCCC3)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H31N5O3S/c1-15-12-20(29(2)28-15)23(31)27-21-19-9-8-18(26-24(19)34-22(21)25(32)33-3)14-30-11-10-16-6-4-5-7-17(16)13-30/h8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3,(H,27,31)/t16-,17-/m0/s1
• InChIKey: ADYRXZPKKOYGKD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-3-(2,5-dimethylpyrazole-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-6-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.614017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7761283
• LogD (pH = 7.4): 3.5460732
• Log P: 4.3067307
• 摩尔折射率: 144.4916 cm^3
• 极化性: 50.834003 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.95
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5