3-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 608913
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-13-20-10-4-7-15(20)11-22(12-20)19(25)16-8-9-17(21-18(16)24)14-5-2-1-3-6-14/h1-3,5-6,8-9,15,23H,4,7,10-13H2,(H,21,24)/t15-,20+/m1/s1
• InChIKey: ATVYUUDZHDDAOF-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7562243
• LogD (pH = 7.4): 0.7554837
• Log P: 0.75623465
• 摩尔折射率: 96.8741 cm^3
• 极化性: 36.54861 Å^3
• 极化表面积: 69.64 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: 0.92
• LOG S: -2.45
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3