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

• ChemBase编号: 792187
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O2/c1-29-19-24(18-28-29)20-30-16-13-27(14-17-30)25(33)31(21-23-10-6-3-7-11-23)26(34)32(27)15-12-22-8-4-2-5-9-22/h2-11,18-19H,12-17,20-21H2,1H3
• InChIKey: PBSQSZZCYXUJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6188746
• LogD (pH = 7.4): 2.3884592
• Log P: 3.1420255
• 摩尔折射率: 143.8266 cm^3
• 极化性: 50.823727 Å^3
• 极化表面积: 61.68 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: 2.81
• LOG S: -5.2
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7