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

• ChemBase编号: 710509
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c3occc3)cccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1c1ccco1
• InChI: InChI=1S/C20H22N2O2/c1-21-13-14-12-17(22-10-5-9-20(14,22)19(21)23)15-6-2-3-7-16(15)18-8-4-11-24-18/h2-4,6-8,11,14,17H,5,9-10,12-13H2,1H3/t14-,17-,20-/m0/s1
• InChIKey: IPQBQTJGKGRWEB-VHFSOBRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8032221
• LogD (pH = 7.4): 0.7988039
• Log P: 2.3882117
• 摩尔折射率: 92.3304 cm^3
• 极化性: 37.119045 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.08
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2