8-(4-hydroxy-4-methylpentan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 324375
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(CC(O)(C)C)C)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)C(CC(O)(C)C)C
• InChI: InChI=1S/C25H33N3O3/c1-18(16-24(2,3)31)27-13-11-25(12-14-27)22(29)28(23(30)26(25)4)17-19-9-10-20-7-5-6-8-21(20)15-19/h5-10,15,18,31H,11-14,16-17H2,1-4H3
• InChIKey: NVTSFGGQBMTXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxy-4-methylpentan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(4-hydroxy-4-methylpentan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxy-1,3-dimethylbutyl)-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.346431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9417502
• LogD (pH = 7.4): 0.3237058
• Log P: 2.4496193
• 摩尔折射率: 122.0267 cm^3
• 极化性: 48.563255 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.74
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5