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

• ChemBase编号: 430867
• 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)C)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)C
• InChI: InChI=1S/C21H24N2O3/c1-14-7-8-19(26-14)18-11-15-13-22(16-5-3-6-17(12-16)25-2)20(24)21(15)9-4-10-23(18)21/h3,5-8,12,15,18H,4,9-11,13H2,1-2H3/t15-,18-,21-/m0/s1
• InChIKey: ZFZRECZEZXCEGO-XERREHJYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxyphenyl)-5-(5-methyl-2-furyl)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): -0.20495018
• LogD (pH = 7.4): 1.5691615
• Log P: 2.4408348
• 摩尔折射率: 98.5847 cm^3
• 极化性: 38.17847 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.31
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2