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

• ChemBase编号: 376218
• 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(Cc1cocc1)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccoc1)CCCc1ccncc1)C
• InChI: InChI=1S/C25H34N4O3/c1-20(2)7-14-29-24(31)28(13-3-4-21-5-11-26-12-6-21)23(30)25(29)9-15-27(16-10-25)18-22-8-17-32-19-22/h5-6,8,11-12,17,19-20H,3-4,7,9-10,13-16,18H2,1-2H3
• InChIKey: YKCSXCPFRMHMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(3-methylbutyl)-3-[3-(4-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): 0.22438267
• LogD (pH = 7.4): 2.1134303
• Log P: 2.9677522
• 摩尔折射率: 123.6903 cm^3
• 极化性: 47.838364 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8