3-benzyl-8-[(6-methylpyridin-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 385102
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O2/c1-23-9-8-14-26(30-23)22-31-19-16-29(17-20-31)27(34)32(21-25-12-6-3-7-13-25)28(35)33(29)18-15-24-10-4-2-5-11-24/h2-14H,15-22H2,1H3
• InChIKey: COMHRMYDTWEAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(6-methylpyridin-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(6-methylpyridin-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(6-methyl-2-pyridinyl)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): 1.6670929
• LogD (pH = 7.4): 3.3246849
• Log P: 3.709335
• 摩尔折射率: 136.8356 cm^3
• 极化性: 53.131386 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7