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

• ChemBase编号: 506613
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H30N2O/c1-13(2)17-9-16(14(3)8-19(17)22-5)11-21-10-15-6-7-20(4)18(15)12-21/h8-9,13,15,18H,6-7,10-12H2,1-5H3/t15-,18+/m0/s1
• InChIKey: KWFBMFYKSPHYOS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS*,6aS*)-5-(5-isopropyl-4-methoxy-2-methylbenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22836038
• LogD (pH = 7.4): 1.1868961
• Log P: 3.488039
• 摩尔折射率: 93.5664 cm^3
• 极化性: 36.411476 Å^3
• 极化表面积: 15.71 Å^2