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

• ChemBase编号: 464180
• 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)Cc1c(ccc(c1)OC)F)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc(OC)ccc1F)C(=O)O
• InChI: InChI=1S/C18H21FN2O4/c1-3-6-21-11-18(17(23)24)10-20(9-14(18)16(21)22)8-12-7-13(25-2)4-5-15(12)19/h3-5,7,14H,1,6,8-11H2,2H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: ANMUQGKFKWXGCI-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2-fluoro-5-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-[(2-fluoro-5-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-(2-fluoro-5-methoxybenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0631018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5008794
• LogD (pH = 7.4): -1.5262939
• Log P: -1.5007466
• 摩尔折射率: 89.7858 cm^3
• 极化性: 34.38555 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: 2.14
• LOG S: -3.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6