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

• ChemBase编号: 643220
• 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(Cc1occc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O4/c1-3-25-21(27)24(15-17-6-4-7-18(14-17)28-2)20(26)22(25)9-11-23(12-10-22)16-19-8-5-13-29-19/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: KRAYZKMGTWRBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(furan-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-furylmethyl)-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 摩尔折射率: 109.1583 cm^3
• 极化性: 42.058704 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7081007
• LogD (pH = 7.4): 1.06569
• Log P: 1.9604145

Provided by Chembridge

• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.75