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

• ChemBase编号: 748707
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(c(cc1)Cl)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C17H22ClFN2O3/c1-24-5-4-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-2-3-14(18)15(19)6-12/h2-3,6,13H,4-5,7-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: RQYNOXCVHVFVHG-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5464385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9592592
• LogD (pH = 7.4): -0.919616
• Log P: -0.87911135
• 摩尔折射率: 90.335 cm^3
• 极化性: 35.017975 Å^3
• 极化表面积: 53.01 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: 2.18
• LOG S: -5.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6