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

• ChemBase编号: 501311
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)CO)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(o1)CO
• InChI: InChI=1S/C22H26N2O4/c1-27-17-5-2-4-15(10-17)12-23-13-16-11-19(20-7-6-18(14-25)28-20)24-9-3-8-22(16,24)21(23)26/h2,4-7,10,16,19,25H,3,8-9,11-14H2,1H3/t16-,19-,22-/m0/s1
• InChIKey: MMDABGBGEJOTTA-BPXKWBHBSA-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)methyl]-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)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(hydroxymethyl)-2-furyl]-2-(3-methoxybenzyl)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): -1.0917954
• LogD (pH = 7.4): 0.67977756
• Log P: 1.4604394
• 摩尔折射率: 104.9634 cm^3
• 极化性: 40.729755 Å^3
• 极化表面积: 66.15 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: 1.72
• LOG S: -2.51
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4