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

• ChemBase编号: 594909
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CC)Cc1ncccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O4/c1-3-26-21(28)25(14-17-6-4-5-11-23-17)20(27)22(26)9-12-24(13-10-22)15-18-7-8-19(30-18)16-29-2/h4-8,11H,3,9-10,12-16H2,1-2H3
• InChIKey: AWTLUUJTTSWIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[5-(methoxymethyl)-2-furyl]methyl}-3-(2-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): -1.8197522
• LogD (pH = 7.4): -0.029917208
• Log P: 0.7776631
• 摩尔折射率: 111.4606 cm^3
• 极化性: 43.029312 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.72
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 5