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

• ChemBase编号: 517448
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccccc1)CC(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-18(2)16-25-21(27)23(11-14-24(15-12-23)19(3)17-29-4)26(22(25)28)13-10-20-8-6-5-7-9-20/h5-9,18-19H,10-17H2,1-4H3
• InChIKey: DPURBZXYFFQENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(2-methoxy-1-methylethyl)-1-(2-phenylethyl)-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): -0.23995696
• LogD (pH = 7.4): 1.4165426
• Log P: 2.879122
• 摩尔折射率: 114.9045 cm^3
• 极化性: 44.8124 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: 2.94
• LOG S: -2.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6