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

• ChemBase编号: 376848
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC2(C(C2)C(=O)N(Cc2ncsc2)C)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)N(Cc1cscn1)C
• InChI: InChI=1S/C29H31N5OS/c1-32(19-24-20-36-21-30-24)28(35)26-16-29(26)12-14-33(15-13-29)17-23-18-34(25-10-6-3-7-11-25)31-27(23)22-8-4-2-5-9-22/h2-11,18,20-21,26H,12-17,19H2,1H3
• InChIKey: BXHOKFLLCOIQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2176774
• LogD (pH = 7.4): 2.8754535
• Log P: 4.335135
• 摩尔折射率: 144.2444 cm^3
• 极化性: 57.28101 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7