1-(4-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 757064
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C20H25N3O2/c1-14-2-5-16-12-22(13-17(16)10-14)19(24)11-15-3-6-18(7-4-15)23-9-8-21-20(23)25/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: GOYHSZVPMOKDMB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5143797
• LogD (pH = 7.4): 1.5143799
• Log P: 1.5143799
• 摩尔折射率: 97.8471 cm^3
• 极化性: 37.218 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3