methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

• ChemBase编号: 746822
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-5-25-21(28)23(26(22(25)29)13-10-17(2)3)11-14-24(15-12-23)16-18-6-8-19(9-7-18)20(27)30-4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: IHYNZKWADZTOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17019902
• LogD (pH = 7.4): 1.936857
• Log P: 2.947761
• 摩尔折射率: 116.1391 cm^3
• 极化性: 44.863525 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.06
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5