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

• ChemBase编号: 769640
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCC(C)C)CC(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C20H37N3O3/c1-15(2)7-10-23-19(25)22(13-16(3)4)18(24)20(23)8-11-21(12-9-20)17(5)14-26-6/h15-17H,7-14H2,1-6H3
• InChIKey: BLSXTYVUHJJKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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): -0.64217323
• LogD (pH = 7.4): 1.0143262
• Log P: 2.4769058
• 摩尔折射率: 103.9591 cm^3
• 极化性: 40.74855 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 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: -2.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5