2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 725638
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C26H29ClN4O3/c27-22(17-21-9-5-2-6-10-21)18-29-15-12-26(13-16-29)24(33)30(19-23(28)32)25(34)31(26)14-11-20-7-3-1-4-8-20/h1-10,17H,11-16,18-19H2,(H2,28,32)/b22-17-
• InChIKey: IASKTYCDUKHFMC-XLNRJJMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.564575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72163403
• LogD (pH = 7.4): 2.259302
• Log P: 2.507412
• 摩尔折射率: 133.2522 cm^3
• 极化性: 51.065845 Å^3
• 极化表面积: 86.95 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: 3.21
• LOG S: -3.94
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8