8-(furan-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336042
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-17(2)13-26-21(28)25(15-19-5-3-4-9-23-19)20(27)22(26)7-10-24(11-8-22)14-18-6-12-29-16-18/h3-6,9,12,16-17H,7-8,10-11,13-15H2,1-2H3
• InChIKey: HNHINRQONJEKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): -0.6943742
• LogD (pH = 7.4): 1.0965813
• Log P: 1.9493793
• 摩尔折射率: 109.1341 cm^3
• 极化性: 42.32059 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.56
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5