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

• ChemBase编号: 457194
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-34-19-18-30-26(33)29(15-12-21-6-4-3-5-7-21)25(32)27(30)13-16-28(17-14-27)20-22-8-10-23(11-9-22)24(31)35-2/h3-11H,12-20H2,1-2H3
• InChIKey: CRHKFWNGCWFYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16863266
• LogD (pH = 7.4): 1.9352907
• Log P: 2.946194
• 摩尔折射率: 133.3794 cm^3
• 极化性: 51.465935 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8