N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 684519
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3ccc(n4nccc4)cc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H28N4O2S/c31-24(28-19-6-8-20(9-7-19)30-13-3-12-27-30)22-16-26(22)10-14-29(15-11-26)25(32)23-21-5-2-1-4-18(21)17-33-23/h3,6-9,12-13,17,22H,1-2,4-5,10-11,14-16H2,(H,28,31)
• InChIKey: DQCUCSQCLOBXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.352888
• LogD (pH = 7.4): 4.3529444
• Log P: 4.3529453
• 摩尔折射率: 131.5443 cm^3
• 极化性: 49.44197 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -7.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4