(3aS,6aS)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 533915
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(c(cc1)F)OC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(c(c1)OC)F)C(=O)O
• InChI: InChI=1S/C18H21FN2O4/c1-3-6-21-11-18(17(23)24)10-20(9-13(18)16(21)22)8-12-4-5-14(19)15(7-12)25-2/h3-5,7,13H,1,6,8-11H2,2H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: LULCCXNEOQDGCA-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(4-fluoro-3-methoxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(4-fluoro-3-methoxybenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0734513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5019786
• LogD (pH = 7.4): -1.5177294
• Log P: -1.5015404
• 摩尔折射率: 89.7858 cm^3
• 极化性: 34.386196 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: 2.01
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6