3-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 427950
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H22N2O3/c1-10-6-11(2)17-14(20)13(10)15(21)18-7-12-4-3-5-16(12,8-18)9-19/h6,12,19H,3-5,7-9H2,1-2H3,(H,17,20)/t12-,16+/m1/s1
• InChIKey: AIACGWIIGXPKJK-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0339155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.096238405
• LogD (pH = 7.4): -0.09632533
• Log P: -0.09623594
• 摩尔折射率: 81.2921 cm^3
• 极化性: 30.586498 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.54
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2