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

• ChemBase编号: 422781
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O3/c1-28-20-8-6-16(7-9-20)14-24-15-18-13-21(17-4-2-5-19(26)12-17)25-11-3-10-23(18,25)22(24)27/h2,4-9,12,18,21,26H,3,10-11,13-15H2,1H3/t18-,21-,23-/m0/s1
• InChIKey: RIVLUPFROMWASV-HARLFGEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18590052
• LogD (pH = 7.4): 1.9489269
• Log P: 2.7063155
• 摩尔折射率: 107.86 cm^3
• 极化性: 42.00131 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3