8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 342729
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)CCC(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C26H37N5O3/c1-18(2)10-13-30-25(33)31(19(3)4)24(32)26(30)11-14-29(15-12-26)17-21-16-27-28-23(21)20-6-8-22(34-5)9-7-20/h6-9,16,18-19H,10-15,17H2,1-5H3,(H,27,28)
• InChIKey: MONWDXYYHXCRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5395307
• LogD (pH = 7.4): 2.2547164
• Log P: 3.5404475
• 摩尔折射率: 133.4474 cm^3
• 极化性: 52.546337 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.85
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5