N-{5-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide

• ChemBase编号: 428804
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(NC(=O)C)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)NC(=O)C
• InChI: InChI=1S/C23H27N3O3S/c1-15(27)24-21-9-8-20(30-21)18-12-17-14-25(13-16-6-3-4-7-19(16)29-2)22(28)23(17)10-5-11-26(18)23/h3-4,6-9,17-18H,5,10-14H2,1-2H3,(H,24,27)/t17-,18-,23-/m0/s1
• InChIKey: PJTJMLOBZKWCRM-BSRJHKFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• IUPAC传统名: N-{5-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• 别名: N-{5-[(3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]-2-thienyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.17396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.005163952
• LogD (pH = 7.4): 1.7770481
• Log P: 2.564129
• 摩尔折射率: 116.7919 cm^3
• 极化性: 44.955227 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4