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

• ChemBase编号: 741987
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C24H31N3O2/c1-23(2,3)17-26-13-11-24(12-14-26)21(28)27(22(29)25(24)4)16-18-9-10-19-7-5-6-8-20(19)15-18/h5-10,15H,11-14,16-17H2,1-4H3
• InChIKey: DRIDCYDOBRNREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21812229
• LogD (pH = 7.4): 1.5458506
• Log P: 3.5883389
• 摩尔折射率: 115.5355 cm^3
• 极化性: 46.120598 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4