(3aR,6aR)-2-[2-(2-chloro-4-fluorophenyl)acetyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 443598
• 分子式: C18H22ClFN2O4
• 平均质量: 384.8296832
• 单一同位素质量: 384.12521309
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1c(cc(cc1)F)Cl)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C18H22ClFN2O4/c1-26-5-4-21-8-13-9-22(11-18(13,10-21)17(24)25)16(23)6-12-2-3-14(20)7-15(12)19/h2-3,7,13H,4-6,8-11H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: BLOQJQKGNQRZIU-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0847347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5236598
• LogD (pH = 7.4): -1.5266385
• Log P: -1.5228351
• 摩尔折射率: 94.7155 cm^3
• 极化性: 36.59262 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.08
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6