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

• ChemBase编号: 447516
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-13(2)11-20-16(22)18(3)15(21)17(20)6-8-19(9-7-17)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: PMNJETNJOFNSRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3874073
• LogD (pH = 7.4): 0.38638344
• Log P: 1.2811079
• 摩尔折射率: 87.0781 cm^3
• 极化性: 33.640823 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.51
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3