1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 451493
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1CCC(=O)N1C[C@]2([C@@H](C1)CCC2)CO)c1ccccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-13-19-10-4-7-15(19)11-22(12-19)17(24)9-8-16-20-18(21-25-16)14-5-2-1-3-6-14/h1-3,5-6,15,23H,4,7-13H2/t15-,19+/m1/s1
• InChIKey: XFCIVVBWQZGUKP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: [(3aS*,6aS*)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0916705
• LogD (pH = 7.4): 2.0916708
• Log P: 2.0916708
• 摩尔折射率: 104.4906 cm^3
• 极化性: 36.3506 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5