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

• ChemBase编号: 760193
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(cc1)C1CCCCC1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H28N2OS/c1-21-13-15-12-16(22-11-5-10-20(15,22)19(21)23)18-9-8-17(24-18)14-6-3-2-4-7-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16-,20-/m0/s1
• InChIKey: HEJHKQIXOXEJEN-FTRWYGJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-cyclohexylthiophen-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-cyclohexylthiophen-2-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-cyclohexyl-2-thienyl)-2-methylhexahydro-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): 0.6764573
• LogD (pH = 7.4): 2.3008442
• Log P: 3.8410497
• 摩尔折射率: 97.7459 cm^3
• 极化性: 38.180485 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2