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

• ChemBase编号: 835495
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(o1)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H32N4O3/c1-20(2)9-13-31-26(33)30(18-21-6-5-12-28-17-21)25(32)27(31)10-14-29(15-11-27)19-23-16-22-7-3-4-8-24(22)34-23/h3-8,12,16-17,20H,9-11,13-15,18-19H2,1-2H3
• InChIKey: CKOQLUMQWHDAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)-3-(3-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): 0.03790591
• LogD (pH = 7.4): 1.796343
• Log P: 3.1734014
• 摩尔折射率: 130.5395 cm^3
• 极化性: 51.664368 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.45
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6