(3aR,6aR)-2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 837633
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H25N5O/c1-12-3-4-18-14(7-12)19-5-6-20-15(22)16-10-17-8-13(16)9-21(2)11-16/h3-4,7,13,17H,5-6,8-11H2,1-2H3,(H,18,19)(H,20,22)/t13-,16-/m1/s1
• InChIKey: NYGHUVFXUCQIIQ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.622117
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.341869
• LogD (pH = 7.4): -4.2488265
• Log P: -0.35457242
• 摩尔折射率: 88.5625 cm^3
• 极化性: 33.553047 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -2.98
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5