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

• ChemBase编号: 679576
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)COC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-25-14-17-8-9-19(26-17)18-12-15-13-22(16-6-3-2-4-7-16)20(24)21(15)10-5-11-23(18)21/h2-4,6-9,15,18H,5,10-14H2,1H3/t15-,18-,21-/m0/s1
• InChIKey: VJRYZNKKVBSRLK-XERREHJYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(methoxymethyl)-2-furyl]-2-phenylhexahydro-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): -0.25677273
• LogD (pH = 7.4): 1.5055022
• Log P: 2.1947227
• 摩尔折射率: 98.4164 cm^3
• 极化性: 38.265415 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.17
• LOG S: -3.02
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3