(3aS,6aS)-5-[(3-chloro-4-propoxyphenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 708170
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H25ClN2O/c1-3-8-21-17-5-4-13(9-15(17)18)10-20-11-14-6-7-19(2)16(14)12-20/h4-5,9,14,16H,3,6-8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CRCMSUAELFHEHS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(3-chloro-4-propoxyphenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(3-chloro-4-propoxyphenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS*,6aS*)-5-(3-chloro-4-propoxybenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21262941
• LogD (pH = 7.4): 1.1488949
• Log P: 3.2129834
• 摩尔折射率: 88.4118 cm^3
• 极化性: 34.736202 Å^3
• 极化表面积: 15.71 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: 2.92
• LOG S: -2.94
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5