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

• ChemBase编号: 659109
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [C@@]12([C@H](N(Cc3nc(oc3)C)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Cc1occ(n1)CN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-13-21-14(11-26-13)10-22-7-2-4-18(17(24)25)12-23(8-3-15(18)22)16-9-19-5-6-20-16/h5-6,9,11,15H,2-4,7-8,10,12H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: BQYMGLKIXZUGTD-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5920968
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4170954
• LogD (pH = 7.4): -2.6137774
• Log P: -2.421729
• 摩尔折射率: 94.5238 cm^3
• 极化性: 36.071613 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -4.06
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4