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

• ChemBase编号: 450683
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3nccs3)ccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1nccs1
• InChI: InChI=1S/C22H24N4O2S/c1-15-5-6-17(28-15)14-24-13-16-12-19(26-10-3-7-22(16,26)20(24)27)18-4-2-9-25(18)21-23-8-11-29-21/h2,4-6,8-9,11,16,19H,3,7,10,12-14H2,1H3/t16-,19-,22-/m0/s1
• InChIKey: XSESKAFHAVBPCY-BPXKWBHBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]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): 0.6328414
• LogD (pH = 7.4): 2.3588202
• Log P: 2.8895833
• 摩尔折射率: 121.2681 cm^3
• 极化性: 42.619778 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.44
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4