(4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 415858
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H22F2N2O4/c19-13-4-1-3-12(16(13)20)9-21-8-5-14-18(11-21,17(25)26)6-2-7-22(14)10-15(23)24/h1,3-4,14H,2,5-11H2,(H,23,24)(H,25,26)/t14-,18+/m1/s1
• InChIKey: ZTJYJWRBXJVNGQ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(carboxymethyl)-6-(2,3-difluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.181818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5516202
• LogD (pH = 7.4): -4.112684
• Log P: -3.5355508
• 摩尔折射率: 89.9151 cm^3
• 极化性: 34.54188 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.98
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5