8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 518401
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H28FN5O2/c1-32-28(37)34(19-21-6-7-23-4-2-3-5-24(23)16-21)27(36)29(32)12-14-33(15-13-29)18-22-17-31-35(20-22)26-10-8-25(30)9-11-26/h2-11,16-17,20H,12-15,18-19H2,1H3
• InChIKey: JHNMWTYMOGBSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3625214
• LogD (pH = 7.4): 3.1343467
• Log P: 3.9190283
• 摩尔折射率: 140.5839 cm^3
• 极化性: 55.04579 Å^3

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.45