(4aS,8aR)-1-(carboxymethyl)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 733313
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1c(nn(c1)C)C)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cn(nc1C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-12-13(8-19(2)18-12)9-20-7-4-14-17(11-20,16(24)25)5-3-6-21(14)10-15(22)23/h8,14H,3-7,9-11H2,1-2H3,(H,22,23)(H,24,25)/t14-,17+/m1/s1
• InChIKey: XGFIPBZRWVWUSC-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9440408
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.336601
• LogD (pH = 7.4): -5.525459
• Log P: -5.336343
• 摩尔折射率: 102.9772 cm^3
• 极化性: 35.447556 Å^3
• 极化表面积: 98.9 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: 7
• 质子供体: 2
• Log P: 0.77
• LOG S: -4.48
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5