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

• ChemBase编号: 720855
• 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](C1)CN(C2)C)Cc1cc(c(c(c1)OC)OCC(=O)N)Cl
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)CN(C3)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-20-6-12-8-21(9-13(12)7-20)5-11-3-14(18)17(15(4-11)23-2)24-10-16(19)22/h3-4,12-13H,5-10H2,1-2H3,(H2,19,22)/t12-,13+
• InChIKey: NYBWBKDHKCAJTD-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8420608
• LogD (pH = 7.4): -2.0286398
• Log P: 0.44720837
• 摩尔折射率: 93.8482 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: 0.85
• LOG S: -2.51
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6