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

• ChemBase编号: 430249
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(sc1)C(=O)C)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2O2S/c1-10(19)14-6-11(9-21-14)13-7-12-8-17(2)15(20)16(12)4-3-5-18(13)16/h6,9,12-13H,3-5,7-8H2,1-2H3/t12-,13-,16-/m0/s1
• InChIKey: XVAQLVGOLREALK-XEZPLFJOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-acetyl-3-thienyl)-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.909998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6266089
• LogD (pH = 7.4): 0.9067016
• Log P: 1.1512685
• 摩尔折射率: 82.096 cm^3
• 极化性: 31.713234 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2