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

• ChemBase编号: 746288
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)26-20(27)23(12-15-24(16-13-23)17-22(3,4)5)25(21(26)28)14-11-19-9-7-6-8-10-19/h6-10,18H,11-17H2,1-5H3
• InChIKey: MAKVHQMOBSJMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30921957
• LogD (pH = 7.4): 1.682789
• Log P: 3.6609063
• 摩尔折射率: 113.0077 cm^3
• 极化性: 44.122627 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5