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

• ChemBase编号: 738358
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(c(c1)OC)OCC(=O)N)Cl
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)CCN3C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-20-4-3-12-8-21(9-14(12)20)7-11-5-13(18)17(15(6-11)23-2)24-10-16(19)22/h5-6,12,14H,3-4,7-10H2,1-2H3,(H2,19,22)/t12-,14+/m0/s1
• InChIKey: MOVNAQBMCIQWID-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-chloro-6-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-chloro-6-methoxyphenoxy)acetamide
• 别名: 2-(2-chloro-6-methoxy-4-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.324182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5432098
• LogD (pH = 7.4): -1.174574
• Log P: 0.8470225
• 摩尔折射率: 93.5092 cm^3
• 极化性: 36.65691 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.23
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6