(4aR,8aS)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 594230
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C22H23N5O2/c28-21-7-6-17-14-26(22(29)18-15-25-10-2-1-5-20(25)24-18)11-8-19(17)27(21)13-16-4-3-9-23-12-16/h1-5,9-10,12,15,17,19H,6-8,11,13-14H2/t17-,19+/m1/s1
• InChIKey: DMYAXMWYEJVQGH-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39870623
• LogD (pH = 7.4): 0.47439188
• Log P: 0.47545817
• 摩尔折射率: 109.2543 cm^3
• 极化性: 41.15571 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.84
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3