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

• ChemBase编号: 594786
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C20H30N2O2/c1-15(2)8-10-24-19-6-5-16(11-20(19)23-4)12-22-13-17-7-9-21(3)18(17)14-22/h5-6,8,11,17-18H,7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: DSARIJMYQMEVLK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS*,6aS*)-5-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-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): -0.58802325
• LogD (pH = 7.4): 0.8069307
• Log P: 2.9331832
• 摩尔折射率: 99.9158 cm^3
• 极化性: 38.830208 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6