methyl 3-(2-methylpropanamido)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 417243
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(c(c2c(s1)nc(CN1CCC3(C=Cc4c3cccc4)CC1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C27H29N3O3S/c1-17(2)24(31)29-22-20-9-8-19(28-25(20)34-23(22)26(32)33-3)16-30-14-12-27(13-15-30)11-10-18-6-4-5-7-21(18)27/h4-11,17H,12-16H2,1-3H3,(H,29,31)
• InChIKey: IOQSULZQVQYVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropanamido)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropanamido)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(isobutyrylamino)-6-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.202356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2214293
• LogD (pH = 7.4): 4.9778104
• Log P: 5.630788
• 摩尔折射率: 136.7044 cm^3
• 极化性: 52.16679 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: 4.94
• LOG S: -6.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4