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

• ChemBase编号: 319569
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCC1)CCCc1cccnc1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)17-27-22(29)26(13-5-7-19-6-4-12-24-16-19)21(28)23(27)10-14-25(15-11-23)20-8-3-9-20/h4,6,12,16,18,20H,3,5,7-11,13-15,17H2,1-2H3
• InChIKey: RXALQQKTTIZGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-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): -0.7095248
• LogD (pH = 7.4): 0.90631086
• Log P: 2.6465518
• 摩尔折射率: 113.6985 cm^3
• 极化性: 44.333763 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.94
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6