(3aR,6aR)-2-[(3-chlorophenyl)methyl]-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 574281
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: [C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)Cc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H25ClN2O2/c20-17-6-2-5-15(7-17)9-22-11-16-10-21(8-14-3-1-4-14)12-19(16,13-22)18(23)24/h2,5-7,14,16H,1,3-4,8-13H2,(H,23,24)/t16-,19-/m1/s1
• InChIKey: XDPBIOCRJDRBMF-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8050864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4552699
• LogD (pH = 7.4): 0.048044033
• Log P: 0.2587446
• 摩尔折射率: 95.6181 cm^3
• 极化性: 37.50887 Å^3
• 极化表面积: 43.78 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: 3.74
• LOG S: -7.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5