8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338533
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)5-9-22-19(25)23(16(3)4)18(24)20(22)7-10-21(11-8-20)13-17-6-12-26-14-17/h6,12,14-16H,5,7-11,13H2,1-4H3
• InChIKey: KBCSPPRXKGCBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-3-isopropyl-1-(3-methylbutyl)-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): -0.1255647
• LogD (pH = 7.4): 1.6485262
• Log P: 2.5011046
• 摩尔折射率: 101.046 cm^3
• 极化性: 39.150383 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: 2.83
• LOG S: -2.82
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4