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

• ChemBase编号: 468726
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(sc1)C(=O)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H26N2O3S/c1-15(26)21-10-17(14-29-21)20-11-18-13-24(12-16-4-6-19(28-2)7-5-16)22(27)23(18)8-3-9-25(20)23/h4-7,10,14,18,20H,3,8-9,11-13H2,1-2H3/t18-,20-,23-/m0/s1
• InChIKey: KHBHPGOUJGUXHM-LEDOBFOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9732937
• LogD (pH = 7.4): 2.4879375
• Log P: 2.7180703
• 摩尔折射率: 113.1718 cm^3
• 极化性: 43.807632 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4