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

• ChemBase编号: 620711
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H33N3O6/c1-34-16-15-30-26(33)29(19-21-5-4-6-23(17-21)35-2)25(32)27(30)11-13-28(14-12-27)18-20-7-9-22(10-8-20)24(31)36-3/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: HSMXINFVTJIPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2776997
• LogD (pH = 7.4): 1.4889584
• Log P: 2.4998615
• 摩尔折射率: 135.0876 cm^3
• 极化性: 52.15635 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.41
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7