8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 630069
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C24H38N4O2/c1-19(2)17-28-22(30)27(13-7-9-20-8-6-12-25-16-20)21(29)24(28)10-14-26(15-11-24)18-23(3,4)5/h6,8,12,16,19H,7,9-11,13-15,17-18H2,1-5H3
• InChIKey: SFBWYCQHYXGVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08541925
• LogD (pH = 7.4): 1.3792741
• Log P: 3.3587227
• 摩尔折射率: 120.0286 cm^3
• 极化性: 46.90376 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7