6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 586090
• 分子式: C29H30N4OS
• 平均质量: 482.6397
• 单一同位素质量: 482.2140326
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC2(C(C2)C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C29H30N4OS/c34-28(30-19-25-12-7-17-35-25)26-18-29(26)13-15-32(16-14-29)20-23-21-33(24-10-5-2-6-11-24)31-27(23)22-8-3-1-4-9-22/h1-12,17,21,26H,13-16,18-20H2,(H,30,34)
• InChIKey: JYGVRUBRKBUIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.358977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1667619
• LogD (pH = 7.4): 3.824396
• Log P: 5.2840757
• 摩尔折射率: 141.5514 cm^3
• 极化性: 56.337963 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -7.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7