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

• ChemBase编号: 575326
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccs1
• InChI: InChI=1S/C19H22N2O2S/c1-13-5-6-15(23-13)12-20-11-14-10-16(17-4-2-9-24-17)21-8-3-7-19(14,21)18(20)22/h2,4-6,9,14,16H,3,7-8,10-12H2,1H3/t14-,16-,19-/m0/s1
• InChIKey: CWAARSDBESEZDX-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(thiophen-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-(thiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-(2-thienyl)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): -0.32511368
• LogD (pH = 7.4): 1.4199426
• Log P: 2.577902
• 摩尔折射率: 93.8464 cm^3
• 极化性: 36.174995 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.95
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3