(3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 416726
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(F)ccc1)CN(C2)Cc1sccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccs1)C(=O)O
• InChI: InChI=1S/C19H21FN2O2S/c20-16-4-1-3-14(7-16)8-21-9-15-10-22(11-17-5-2-6-25-17)13-19(15,12-21)18(23)24/h1-7,15H,8-13H2,(H,23,24)/t15-,19-/m0/s1
• InChIKey: UDFWGMCJHQIZPR-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-fluorobenzyl)-5-(2-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1586635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5928718
• LogD (pH = 7.4): -0.039993953
• Log P: 0.18221478
• 摩尔折射率: 95.9892 cm^3
• 极化性: 36.93245 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: 2.9
• LOG S: -6.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5