N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 403299
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)N(c2ccc(CC(=O)N[C@@H]3[C@@H]4[C@H](CC3)CCC4)cc2)CCN1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H25N3O2/c23-18(21-17-9-6-14-2-1-3-16(14)17)12-13-4-7-15(8-5-13)22-11-10-20-19(22)24/h4-5,7-8,14,16-17H,1-3,6,9-12H2,(H,20,24)(H,21,23)/t14-,16-,17-/m0/s1
• InChIKey: CVYSOGGPJUWMNY-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.26469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.835646
• LogD (pH = 7.4): 1.8356462
• Log P: 1.8356462
• 摩尔折射率: 91.9 cm^3
• 极化性: 35.620514 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4