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

• ChemBase编号: 495477
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CCCc1cccnc1)C
• InChI: InChI=1S/C24H32N4O3/c1-19(2)16-28-23(30)27(11-4-6-20-5-3-10-25-15-20)22(29)24(28)8-12-26(13-9-24)17-21-7-14-31-18-21/h3,5,7,10,14-15,18-19H,4,6,8-9,11-13,16-17H2,1-2H3
• InChIKey: URPDNEGKYWYYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-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): -0.11798727
• LogD (pH = 7.4): 1.7472277
• Log P: 2.6011374
• 摩尔折射率: 119.0123 cm^3
• 极化性: 45.999058 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: 2.44
• LOG S: -3.26
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7