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

• ChemBase编号: 541975
• 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)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)19-8-6-16(7-9-19)10-20(26)25-13-18-12-24(11-17-4-3-5-17)14-22(18,15-25)21(27)28/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,27,28)/t18-,22-/m1/s1
• InChIKey: YXJRKOXXAGLUBO-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.487044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9871846
• LogD (pH = 7.4): -0.89103895
• Log P: -0.8912759
• 摩尔折射率: 109.6224 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.48
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6