1-benzyl-8-[(5-ethylfuran-2-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 793148
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(o1)CC)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-3-20-9-10-21(31-20)18-25-13-11-24(12-14-25)22(28)26(15-16-30-2)23(29)27(24)17-19-7-5-4-6-8-19/h4-10H,3,11-18H2,1-2H3
• InChIKey: KZIAHMQEUXIDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(5-ethylfuran-2-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(5-ethylfuran-2-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(5-ethyl-2-furyl)methyl]-3-(2-methoxyethyl)-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): -0.3323471
• LogD (pH = 7.4): 1.4352553
• Log P: 2.436386
• 摩尔折射率: 118.6637 cm^3
• 极化性: 45.675694 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.33
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6