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

• ChemBase编号: 441232
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c29-25(34)21-32-26(35)28(33(27(32)36)17-12-22-6-2-1-3-7-22)13-18-30(19-14-28)20-23-8-10-24(11-9-23)31-15-4-5-16-31/h1-3,6-11H,4-5,12-21H2,(H2,29,34)
• InChIKey: FFIMSBDLUMDCAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.790149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94005126
• LogD (pH = 7.4): 0.75801986
• Log P: 2.1745744
• 摩尔折射率: 140.187 cm^3
• 极化性: 53.491703 Å^3
• 极化表面积: 90.19 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.31
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 8