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

• ChemBase编号: 405809
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-20(33)29-24-9-7-21(8-10-24)19-30-13-11-28(12-14-30)26(34)32(27(35)31(28)15-16-36-2)25-17-22-5-3-4-6-23(22)18-25/h3-10,25H,11-19H2,1-2H3,(H,29,33)
• InChIKey: TWGQATJMVCFHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-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): -0.64713496
• LogD (pH = 7.4): 1.0917482
• Log P: 2.2800827
• 摩尔折射率: 139.1969 cm^3
• 极化性: 53.03249 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6