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

• ChemBase编号: 422462
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(SC)cc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)SC
• InChI: InChI=1S/C24H28N2O2S/c1-28-20-6-3-5-17(13-20)15-25-16-19-14-22(18-7-9-21(29-2)10-8-18)26-12-4-11-24(19,26)23(25)27/h3,5-10,13,19,22H,4,11-12,14-16H2,1-2H3/t19-,22-,24-/m0/s1
• InChIKey: KUTQCHQVBZZKOA-APTRMMRNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1076925
• LogD (pH = 7.4): 2.8753636
• Log P: 3.8757586
• 摩尔折射率: 118.638 cm^3
• 极化性: 46.289116 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3