8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 353341
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(o1)CO)CCC(C)C
• InChI: InChI=1S/C26H35N3O5/c1-19(2)9-12-29-25(32)28(16-20-5-4-6-21(15-20)33-3)24(31)26(29)10-13-27(14-11-26)17-22-7-8-23(18-30)34-22/h4-8,15,19,30H,9-14,16-18H2,1-3H3
• InChIKey: SZTZHFHDHLWKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(3-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21346283
• LogD (pH = 7.4): 1.5595196
• Log P: 2.367176
• 摩尔折射率: 129.5253 cm^3
• 极化性: 50.042427 Å^3
• 极化表面积: 86.46 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7