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

• ChemBase编号: 508818
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)COC)CCc1ccccc1)CCC2
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-16-19-8-9-21(28-19)20-14-18-15-24(13-10-17-6-3-2-4-7-17)22(26)23(18)11-5-12-25(20)23/h2-4,6-9,18,20H,5,10-16H2,1H3/t18-,20-,23-/m0/s1
• InChIKey: FEBXDNOMNVPJQS-LEDOBFOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06276323
• LogD (pH = 7.4): 1.711147
• Log P: 2.5498984
• 摩尔折射率: 108.0064 cm^3
• 极化性: 41.958683 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.09
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5