(3aS,6aS)-2-cyclopentyl-5-{2-[4-(dimethylamino)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 762691
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccc(N(C)C)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)18-9-7-16(8-10-18)11-20(26)25-13-17-12-24(19-5-3-4-6-19)14-22(17,15-25)21(27)28/h7-10,17,19H,3-6,11-15H2,1-2H3,(H,27,28)/t17-,22-/m0/s1
• InChIKey: RBTBUHGNYCXNRQ-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-{2-[4-(dimethylamino)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-{2-[4-(dimethylamino)phenyl]acetyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-5-{[4-(dimethylamino)phenyl]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.480015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85770184
• LogD (pH = 7.4): -0.7612449
• Log P: -0.76036566
• 摩尔折射率: 109.4926 cm^3
• 极化性: 41.994804 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5