8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 791512
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)COC)Cc1ccccn1
• InChI: InChI=1S/C24H32N4O5/c1-31-15-5-12-28-23(30)27(16-19-6-3-4-11-25-19)22(29)24(28)9-13-26(14-10-24)17-20-7-8-21(33-20)18-32-2/h3-4,6-8,11H,5,9-10,12-18H2,1-2H3
• InChIKey: UVGWFMXJSVTKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(methoxymethyl)-2-furyl]methyl}-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.163576
• LogD (pH = 7.4): -0.37374082
• Log P: 0.43383938
• 摩尔折射率: 122.6209 cm^3
• 极化性: 47.417805 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.59
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 8