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

• ChemBase编号: 506312
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCC(C)C)C(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C)C
• InChI: InChI=1S/C19H35N3O3/c1-14(2)7-10-21-18(24)22(15(3)4)17(23)19(21)8-11-20(12-9-19)16(5)13-25-6/h14-16H,7-13H2,1-6H3
• InChIKey: GNOKDWNNFGDGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(2-methoxy-1-methylethyl)-1-(3-methylbutyl)-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): -1.1130934
• LogD (pH = 7.4): 0.5434062
• Log P: 2.0059855
• 摩尔折射率: 99.3823 cm^3
• 极化性: 38.909702 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4