(4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 733036
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: [C@@]12(C(=O)O)CN(CC[C@H]1NCCC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-24(22,23)14-5-3-13(4-6-14)11-19-10-7-15-17(12-19,16(20)21)8-2-9-18-15/h3-6,15,18H,2,7-12H2,1H3,(H,20,21)/t15-,17+/m1/s1
• InChIKey: SVKTYSYTOZRTPM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-(methylsulfonyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.363469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3281796
• LogD (pH = 7.4): -1.9467144
• Log P: -1.9417652
• 摩尔折射率: 92.1066 cm^3
• 极化性: 36.847847 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -4.22
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4