3-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 643489
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: c1(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H32N2O2S/c1-19-10-17-29-22(19)23(27)25-18-21-9-11-24(28-21)12-15-26(16-13-24)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,17,21H,5,8-9,11-16,18H2,1H3,(H,25,27)
• InChIKey: ANUALIIQBXOCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}thiophene-2-carboxamide
• 别名: 3-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.764001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8923176
• LogD (pH = 7.4): 2.0971484
• Log P: 4.3007317
• 摩尔折射率: 119.5282 cm^3
• 极化性: 45.962543 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7