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

• ChemBase编号: 646336
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)CO)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(o1)CO
• InChI: InChI=1S/C21H24N2O4/c1-26-16-5-2-4-15(11-16)22-12-14-10-18(19-7-6-17(13-24)27-19)23-9-3-8-21(14,23)20(22)25/h2,4-7,11,14,18,24H,3,8-10,12-13H2,1H3/t14-,18-,21-/m0/s1
• InChIKey: IZDVNVJUEGADQF-XQAUZQBESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9639851
• LogD (pH = 7.4): 0.78380734
• Log P: 1.3939248
• 摩尔折射率: 100.1284 cm^3
• 极化性: 38.88286 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.1
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3