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

• ChemBase编号: 785916
• 分子式: C17H21ClF2N2O3
• 平均质量: 374.8100464
• 单一同位素质量: 374.12087666
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(c(c(cc1)F)Cl)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1F)Cl)F)C(=O)O
• InChI: InChI=1S/C17H21ClF2N2O3/c1-25-5-4-21-7-12-8-22(10-17(12,9-21)16(23)24)6-11-2-3-13(19)14(18)15(11)20/h2-3,12H,4-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: LYGFTZMJJOCSMO-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3553286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2698957
• LogD (pH = 7.4): -0.7317672
• Log P: -0.724976
• 摩尔折射率: 90.5514 cm^3
• 极化性: 34.810833 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: 2.38
• LOG S: -6.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6