4-[2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]morpholine

• ChemBase编号: 348365
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN2CCOCC2)C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-18-15-24(16-19(18)13-22)14-17-4-3-5-20(25-2)21(17)27-11-8-23-6-9-26-10-7-23/h3-5,18-19H,6-16H2,1-2H3/t18-,19+
• InChIKey: SQSKLIQDDKHLBQ-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-6-methoxyphenoxy)ethyl]morpholine
• 别名: (3aR*,6aS*)-2-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]-5-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.6071925
• LogD (pH = 7.4): -1.601488
• Log P: 0.9722671
• 摩尔折射率: 108.2302 cm^3
• 极化性: 42.387287 Å^3
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.61
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 7