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

• ChemBase编号: 675733
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: [C@@]12([C@H](N(CCC2)CCN)CCN(C1)Cc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: NCCN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H25F2N3O2/c19-14-4-1-3-13(16(14)20)11-22-9-5-15-18(12-22,17(24)25)6-2-8-23(15)10-7-21/h1,3-4,15H,2,5-12,21H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: DDMSEDLDNBHCRD-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7695494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7398798
• LogD (pH = 7.4): -1.665758
• Log P: -1.0440563
• 摩尔折射率: 91.7803 cm^3
• 极化性: 35.43037 Å^3
• 极化表面积: 69.8 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.46
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5