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

• ChemBase编号: 375118
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)OC)F)Cc1oc(cc1)C)CCC2
• Canonical SMILES: COc1ccc(c(c1)F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H25FN2O3/c1-14-4-5-17(28-14)13-24-12-15-10-20(18-7-6-16(27-2)11-19(18)23)25-9-3-8-22(15,25)21(24)26/h4-7,11,15,20H,3,8-10,12-13H2,1-2H3/t15-,20-,22-/m0/s1
• InChIKey: QMUMCSANQVZCIZ-LVWPNOBMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-fluoro-4-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): 0.78706133
• LogD (pH = 7.4): 2.365288
• Log P: 2.6500514
• 摩尔折射率: 103.6361 cm^3
• 极化性: 39.71216 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: 3.54
• LOG S: -3.17
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3