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

• ChemBase编号: 601497
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O5/c1-35-18-17-31-26(34)30(14-4-6-21-5-3-13-28-19-21)25(33)27(31)11-15-29(16-12-27)20-22-7-9-23(10-8-22)24(32)36-2/h3,5,7-10,13,19H,4,6,11-12,14-18,20H2,1-2H3
• InChIKey: FWPYKLAXYBGHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2-methoxyethyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-(2-methoxyethyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-({1-(2-methoxyethyl)-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-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): -0.69692636
• LogD (pH = 7.4): 1.1608558
• Log P: 2.17309
• 摩尔折射率: 135.8235 cm^3
• 极化性: 52.419632 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.77
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9