1-methyl-3,8-bis(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 591739
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-25-23(29)27(17-13-21-10-6-3-7-11-21)22(28)24(25)14-18-26(19-15-24)16-12-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3
• InChIKey: WKUXYUFONQBGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3,8-bis(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3,8-bis(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3,8-bis(2-phenylethyl)-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): 0.0058572562
• LogD (pH = 7.4): 1.5188308
• Log P: 3.2783537
• 摩尔折射率: 115.0656 cm^3
• 极化性: 44.435604 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6