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

• ChemBase编号: 323136
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-6-7-18(26-14)13-22-12-16-11-19(15-4-2-5-17(24)10-15)23-9-3-8-21(16,23)20(22)25/h2,4-7,10,16,19,24H,3,8-9,11-13H2,1H3/t16-,19-,21-/m0/s1
• InChIKey: ABIKRMCEDFXXQV-LRQRDZAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.428801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.096880294
• LogD (pH = 7.4): 1.6607541
• Log P: 2.1731262
• 摩尔折射率: 98.9374 cm^3
• 极化性: 38.116573 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.67
• LOG S: -3.09
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3