2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 464803
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-12-4-5-15(25-3)14(6-12)21-16(23)8-20-17(24)18-10-19-7-13(18)9-22(2)11-18/h4-6,13,19H,7-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,18-/m1/s1
• InChIKey: PMISFWVTVBMEEY-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: (3aR*,6aR*)-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.974041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.9097986
• LogD (pH = 7.4): -3.8759103
• Log P: -0.47178054
• 摩尔折射率: 96.9482 cm^3
• 极化性: 37.03978 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5