4-[2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-methoxyphenoxy)ethyl]morpholine

• ChemBase编号: 461199
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1)OC)OCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1OCCN1CCOCC1)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C21H33N3O3/c1-22-6-5-18-15-24(16-19(18)22)14-17-3-4-20(25-2)21(13-17)27-12-9-23-7-10-26-11-8-23/h3-4,13,18-19H,5-12,14-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: YUJTWVPZQIELSD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-methoxyphenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(5-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-methoxyphenoxy)ethyl]morpholine
• 别名: (3aS,6aS)-5-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0014682
• LogD (pH = 7.4): -0.7869656
• Log P: 1.3720812
• 摩尔折射率: 107.8912 cm^3
• 极化性: 42.387047 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: 0.48
• LOG S: -1.34
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 7