(3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 834574
• 分子式: C18H22N2S
• 平均质量: 298.44568
• 单一同位素质量: 298.15036971
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2S/c1-19-10-9-15-11-20(13-17(15)19)12-16-7-8-18(21-16)14-5-3-2-4-6-14/h2-8,15,17H,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PNHQPSMIEYQPIR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS*,6aS*)-1-methyl-5-[(5-phenyl-2-thienyl)methyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2080587
• LogD (pH = 7.4): 1.1237619
• Log P: 3.4440925
• 摩尔折射率: 89.6814 cm^3
• 极化性: 36.330795 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.91
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3