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

• ChemBase编号: 660742
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)22-17(23)19(20(3)18(22)24)10-13-21(14-11-19)12-9-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
• InChIKey: FGVJNSWNKKLLGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.233894
• LogD (pH = 7.4): 0.27907956
• Log P: 2.0386024
• 摩尔折射率: 94.8654 cm^3
• 极化性: 36.67666 Å^3

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.17