(4aS,7aS)-6-(5-methyl-2-phenylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase编号: 816373
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-13-10-16(18(23-13)14-6-3-2-4-7-14)19(22)21-11-15-8-5-9-20-17(15)12-21/h2-4,6-7,10,15,17,20H,5,8-9,11-12H2,1H3/t15-,17+/m0/s1
• InChIKey: NAHBNPZLBGLIFS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aS)-6-(5-methyl-2-phenylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC传统名: (4aS,7aS)-6-(5-methyl-2-phenylfuran-3-carbonyl)-octahydropyrrolo[3,4-b]pyridine
• 别名: (4aS*,7aS*)-6-(5-methyl-2-phenyl-3-furoyl)octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9727167
• LogD (pH = 7.4): 0.051214617
• Log P: 2.2124293
• 摩尔折射率: 90.1834 cm^3
• 极化性: 35.719902 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.57
• LOG S: -3.66
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2