8-{[3-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 684065
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O4/c1-34-16-14-31-26(33)30(20-22-6-3-11-28-18-22)25(32)27(31)9-12-29(13-10-27)19-21-5-2-7-23(17-21)24-8-4-15-35-24/h2-8,11,15,17-18H,9-10,12-14,16,19-20H2,1H3
• InChIKey: QXBCSPCKCHQMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94887865
• LogD (pH = 7.4): 0.8290174
• Log P: 2.1438553
• 摩尔折射率: 131.9693 cm^3
• 极化性: 52.107933 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.69
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7