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

• ChemBase编号: 601989
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CC)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CC)C(=O)N(C2=O)C
• InChI: InChI=1S/C17H25N3O4/c1-4-20-16(22)18(2)15(21)17(20)7-9-19(10-8-17)11-13-5-6-14(24-13)12-23-3/h5-6H,4,7-12H2,1-3H3
• InChIKey: KUFPOZUKRJNKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[5-(methoxymethyl)-2-furyl]methyl}-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): -2.3909407
• LogD (pH = 7.4): -0.61797035
• Log P: 0.18939051
• 摩尔折射率: 89.5271 cm^3
• 极化性: 34.358334 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.6
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3