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

• ChemBase编号: 448631
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CC(C)C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C19H29N3O4/c1-14(2)11-22-18(24)20(3)17(23)19(22)7-9-21(10-8-19)12-15-5-6-16(26-15)13-25-4/h5-6,14H,7-13H2,1-4H3
• InChIKey: VKRFKDXDRHZBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-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): -1.5034453
• LogD (pH = 7.4): 0.26952508
• Log P: 1.0768857
• 摩尔折射率: 98.5227 cm^3
• 极化性: 38.02448 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: 1.24
• LOG S: -1.74
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4