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

• ChemBase编号: 672270
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C(C)C
• InChI: InChI=1S/C28H36N4O4/c1-20(2)32-26(34)28(31(27(32)35)16-13-22-7-11-25(36-4)12-8-22)14-17-30(18-15-28)19-23-5-9-24(10-6-23)29-21(3)33/h5-12,20H,13-19H2,1-4H3,(H,29,33)
• InChIKey: XXPIOPPOAOPJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-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): -0.08410401
• LogD (pH = 7.4): 1.6547791
• Log P: 2.8431144
• 摩尔折射率: 140.8042 cm^3
• 极化性: 53.74439 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.38
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6