1-{5-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 754858
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-13-4-5-14(9-16(13)22-8-7-20-18(22)25)17(24)21-10-15-3-2-6-19(15,11-21)12-23/h4-5,9,15,23H,2-3,6-8,10-12H2,1H3,(H,20,25)/t15-,19+/m1/s1
• InChIKey: XIUNVCBQXQGAAI-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.946282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.818857
• LogD (pH = 7.4): 0.8188572
• Log P: 0.81885725
• 摩尔折射率: 95.0101 cm^3
• 极化性: 35.9719 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.55
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3