(4aS,8aR)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 779977
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(no3)C3CCCCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c23-18(24)19-8-4-9-20-17(19)7-10-22(13-19)12-15-11-16(21-25-15)14-5-2-1-3-6-14/h11,14,17,20H,1-10,12-13H2,(H,23,24)/t17-,19+/m1/s1
• InChIKey: BQGZEKTUNDHIEK-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(3-cyclohexyl-5-isoxazolyl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.766125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7904686
• LogD (pH = 7.4): -0.4073805
• Log P: -0.26976022
• 摩尔折射率: 95.2162 cm^3
• 极化性: 37.088566 Å^3
• 极化表面积: 78.6 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: 2.54
• LOG S: -5.97
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4