(5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 448889
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-16-6-2-3-7-18(16)14-24-15-19-13-21(17-8-4-9-20(26)12-17)25-11-5-10-23(19,25)22(24)27/h2-4,6-9,12,19,21,26H,5,10-11,13-15H2,1H3/t19-,21-,23-/m0/s1
• InChIKey: RNKPLGAIIBDKMG-RRPUWOKSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-hydroxyphenyl)-2-(2-methylbenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.457577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.847521
• LogD (pH = 7.4): 2.6096163
• Log P: 3.375114
• 摩尔折射率: 106.438 cm^3
• 极化性: 41.256676 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.44
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3