1-[(4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 827654
• 分子式: C25H27ClN4O3
• 平均质量: 466.95988
• 单一同位素质量: 466.17716842
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H27ClN4O3/c26-19-8-9-23-27-21(17-29(23)16-19)25(32)30-12-4-5-18-15-28(13-10-22(18)30)24(31)11-14-33-20-6-2-1-3-7-20/h1-3,6-9,16-18,22H,4-5,10-15H2/t18-,22+/m1/s1
• InChIKey: XOKRUYOVBAOROI-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5011985
• LogD (pH = 7.4): 2.5053596
• Log P: 2.505413
• 摩尔折射率: 126.9106 cm^3
• 极化性: 48.311485 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5