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

• ChemBase编号: 848704
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-18(21-10-9-19(2)30-21)11-14-26-15-12-24(13-16-26)22(28)27(23(29)25(24)3)17-20-7-5-4-6-8-20/h4-10,18H,11-17H2,1-3H3
• InChIKey: JWZYMBUVNUBMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-[3-(5-methyl-2-furyl)butyl]-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): -0.34479496
• LogD (pH = 7.4): 1.1992992
• Log P: 2.9031343
• 摩尔折射率: 117.0778 cm^3
• 极化性: 44.900097 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.96
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6