8-(furan-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 715188
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C22H27N3O4/c1-23-20(26)22(9-12-24(13-10-22)15-18-8-14-29-16-18)25(21(23)27)11-7-17-3-5-19(28-2)6-4-17/h3-6,8,14,16H,7,9-13,15H2,1-2H3
• InChIKey: CTQUBZSUFKRGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.6544028
• LogD (pH = 7.4): 1.119688
• Log P: 1.9722667
• 摩尔折射率: 109.2872 cm^3
• 极化性: 42.06002 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.76
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5