1-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 351565
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-29-25(33)31(15-12-20-8-4-2-5-9-20)24(32)26(29)13-16-30(17-14-26)19-22-18-27-28-23(22)21-10-6-3-7-11-21/h2-11,18H,12-17,19H2,1H3,(H,27,28)
• InChIKey: LLCOHVYDTANFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25263795
• LogD (pH = 7.4): 1.9350187
• Log P: 3.326952
• 摩尔折射率: 128.7622 cm^3
• 极化性: 50.430023 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.59
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6