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

• ChemBase编号: 622025
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2oc(cc2)C)CCC3)cn(c2c1cccc2)C(C)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C26H31N3O2/c1-17(2)28-16-22(21-7-4-5-8-23(21)28)24-13-19-14-27(15-20-10-9-18(3)31-20)25(30)26(19)11-6-12-29(24)26/h4-5,7-10,16-17,19,24H,6,11-15H2,1-3H3/t19-,24-,26-/m0/s1
• InChIKey: DUAHJXVLSBNBLI-YLORPAJWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[1-(propan-2-yl)-1H-indol-3-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-isopropylindol-3-yl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-isopropyl-1H-indol-3-yl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6439457
• LogD (pH = 7.4): 2.3018262
• Log P: 3.7608418
• 摩尔折射率: 122.1071 cm^3
• 极化性: 48.172195 Å^3
• 极化表面积: 41.62 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: 4.63
• LOG S: -5.17
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 3