(4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 589673
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H21FN4O3/c1-11-4-2-5-13-21-14(15(19)23(11)13)16(24)22-9-6-12-18(10-22,17(25)26)7-3-8-20-12/h2,4-5,12,20H,3,6-10H2,1H3,(H,25,26)/t12-,18+/m1/s1
• InChIKey: QWCGKFQRYLWSAF-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.050046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0201886
• LogD (pH = 7.4): -2.019398
• Log P: -2.0191228
• 摩尔折射率: 93.2591 cm^3
• 极化性: 34.827248 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 2