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

• ChemBase编号: 622548
• 分子式: C26H30N2O3S
• 平均质量: 450.593
• 单一同位素质量: 450.19771383
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(C#CC(O)(C)C)cc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C26H30N2O3S/c1-25(2,30)13-11-21-9-10-23(32-21)22-15-19-17-27(16-18-5-7-20(31-3)8-6-18)24(29)26(19)12-4-14-28(22)26/h5-10,19,22,30H,4,12,14-17H2,1-3H3/t19-,22-,26-/m0/s1
• InChIKey: GSPOEEVWXZBSGQ-NHZRIVAWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]-2-(4-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.64935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8701093
• LogD (pH = 7.4): 2.630255
• Log P: 3.6965082
• 摩尔折射率: 124.0579 cm^3
• 极化性: 48.780254 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5