(4aR,8aR)-4a-hydroxy-7-{imidazo[1,2-a]pyridine-6-carbonyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 718486
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]3[C@](CCN(C(=O)N(C)C)C3)(CC2)O)cn2c(ncc2)cc1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc2n(c1)ccn2)O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-21(2)18(26)24-9-6-19(27)5-8-23(12-15(19)13-24)17(25)14-3-4-16-20-7-10-22(16)11-14/h3-4,7,10-11,15,27H,5-6,8-9,12-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: BNTSHRRPABFTSZ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-{imidazo[1,2-a]pyridine-6-carbonyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-{imidazo[1,2-a]pyridine-6-carbonyl}-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0867405
• LogD (pH = 7.4): -1.4834701
• Log P: -1.4590235
• 摩尔折射率: 101.7709 cm^3
• 极化性: 37.939465 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.71
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 1