8-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 324140
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)C)CCCc1cccnc1)C
• InChI: InChI=1S/C25H34N4O3/c1-19(2)17-29-24(31)28(13-5-7-21-6-4-12-26-16-21)23(30)25(29)10-14-27(15-11-25)18-22-9-8-20(3)32-22/h4,6,8-9,12,16,19H,5,7,10-11,13-15,17-18H2,1-3H3
• InChIKey: NIDCXZSICRPGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(5-methyl-2-furyl)methyl]-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): -0.16085643
• LogD (pH = 7.4): 1.6955866
• Log P: 2.7206998
• 摩尔折射率: 124.0395 cm^3
• 极化性: 47.7639 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7