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

• ChemBase编号: 478926
• 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)C(CC)C)CCc1ccccc1)CC(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(C)C)C
• InChI: InChI=1S/C23H35N3O2/c1-5-19(4)24-15-12-23(13-16-24)21(27)25(17-18(2)3)22(28)26(23)14-11-20-9-7-6-8-10-20/h6-10,18-19H,5,11-17H2,1-4H3
• InChIKey: KOWXLNNDIQSHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-isobutyl-1-(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): 0.43558937
• LogD (pH = 7.4): 1.7643259
• Log P: 3.8054278
• 摩尔折射率: 113.1336 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5