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

• ChemBase编号: 471578
• 分子式: C14H18ClFN2
• 平均质量: 268.7575232
• 单一同位素质量: 268.11425449
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H18ClFN2/c1-17-6-11-8-18(9-12(11)7-17)5-10-2-3-14(16)13(15)4-10/h2-4,11-12H,5-9H2,1H3/t11-,12+
• InChIKey: YVRSJGDVYKPAGT-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC传统名: (3aR,6aS)-2-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• 别名: (3aR*,6aS*)-2-(3-chloro-4-fluorobenzyl)-5-methyloctahydropyrrolo[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): -2.0432115
• LogD (pH = 7.4): -0.24165659
• Log P: 2.2342122
• 摩尔折射率: 73.2314 cm^3
• 极化性: 28.202084 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.25
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2