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

• ChemBase编号: 377406
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OC)ccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: COc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-7-8-19(27-15)14-23-13-17-12-20(16-5-3-6-18(11-16)26-2)24-10-4-9-22(17,24)21(23)25/h3,5-8,11,17,20H,4,9-10,12-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: MTECXTNRBPFAHX-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-methoxyphenyl)-2-[(5-methyl-2-furyl)methyl]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): -0.14048749
• LogD (pH = 7.4): 1.6336108
• Log P: 2.5073495
• 摩尔折射率: 103.4197 cm^3
• 极化性: 40.02801 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: 3.26
• LOG S: -2.75
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3