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

• ChemBase编号: 539644
• 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](C1)CN(C2)C)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2S/c1-19-9-15-11-20(12-16(15)10-19)13-17-7-8-18(21-17)14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3/t15-,16+
• InChIKey: HNYIYOGFARSVTC-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5197604
• LogD (pH = 7.4): -0.11370306
• Log P: 3.0442784
• 摩尔折射率: 90.0204 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: 3.29
• LOG S: -3.18
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3