(3aS,6aS)-5-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 840725
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H27ClN2O2/c1-12(2)23-18-14(7-15(19)8-17(18)22-4)10-21-9-13-5-6-20(3)16(13)11-21/h7-8,12-13,16H,5-6,9-11H2,1-4H3/t13-,16+/m0/s1
• InChIKey: NNZGNRPCRFNIDY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-(5-chloro-2-isopropoxy-3-methoxybenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39448696
• LogD (pH = 7.4): 1.0484296
• Log P: 2.9493647
• 摩尔折射率: 94.7698 cm^3
• 极化性: 37.232166 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 2.93
• LOG S: -3.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5