N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 352986
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H30N4O4/c1-2-15-35-22-8-3-5-19(16-22)25(33)30-12-9-27(10-13-30)18-23(27)24(32)29-20-6-4-7-21(17-20)31-14-11-28-26(31)34/h2-8,16-17,23H,1,9-15,18H2,(H,28,34)(H,29,32)
• InChIKey: GUAFZMCJJCUBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(allyloxy)benzoyl]-N-[3-(2-oxo-1-imidazolidinyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2959516
• LogD (pH = 7.4): 2.2959514
• Log P: 2.2959516
• 摩尔折射率: 134.0197 cm^3
• 极化性: 50.325607 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -7.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7