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

• ChemBase编号: 628016
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(c(ccc3F)C)Cl)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H22ClFN2O2/c1-11-3-4-13(19)12(15(11)18)9-21-8-5-14-17(10-21,16(22)23)6-2-7-20-14/h3-4,14,20H,2,5-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: DMPAZCSIQYBDOU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7399392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63227075
• LogD (pH = 7.4): 0.4187689
• Log P: 0.4663076
• 摩尔折射率: 88.1654 cm^3
• 极化性: 34.192627 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3