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

• ChemBase编号: 690427
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-21(32)28-24-10-8-23(9-11-24)20-29-16-13-27(14-17-29)25(33)30(26(34)31(27)18-19-35-2)15-12-22-6-4-3-5-7-22/h3-11H,12-20H2,1-2H3,(H,28,32)
• InChIKey: RLVQBICNFSRCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74679065
• LogD (pH = 7.4): 0.99209255
• Log P: 2.1804273
• 摩尔折射率: 136.2171 cm^3
• 极化性: 51.92131 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8