(3aR,6aS)-N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 315569
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)Nc2cc(NC(=O)CN(C)C)c(cc2)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)C
• InChI: InChI=1S/C18H27N5O2/c1-12-4-5-15(6-16(12)21-17(24)11-22(2)3)20-18(25)23-9-13-7-19-8-14(13)10-23/h4-6,13-14,19H,7-11H2,1-3H3,(H,20,25)(H,21,24)/t13-,14+
• InChIKey: CRYVNCNKCZMDRY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-{3-[(N,N-dimethylglycyl)amino]-4-methylphenyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.133053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.7507877
• LogD (pH = 7.4): -3.1705005
• Log P: 0.15716803
• 摩尔折射率: 101.0391 cm^3
• 极化性: 37.478333 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.72
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4