methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate

• ChemBase编号: 698435
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(=O)OC)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O5/c1-17(2)15-26-22(29)25(16-18-5-7-19(30-3)8-6-18)21(28)23(26)10-13-24(14-11-23)12-9-20(27)31-4/h5-8,17H,9-16H2,1-4H3
• InChIKey: NVAGORCYIPGTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate
• IUPAC传统名: methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate
• 别名: methyl 3-[1-isobutyl-3-(4-methoxybenzyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.011768
• LogD (pH = 7.4): 0.72473276
• Log P: 1.92408
• 摩尔折射率: 116.7035 cm^3
• 极化性: 45.58798 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.83
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6