(4aS,8aS)-4a-hydroxy-7-(6-methylpyridazin-3-yl)-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 626402
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(c1nnc(cc1)C)C2)O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)c1ccc(nn1)C)O)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)18-16(23)22-9-7-17(24)6-8-21(10-14(17)11-22)15-5-4-13(3)19-20-15/h4-5,12,14,24H,6-11H2,1-3H3,(H,18,23)/t14-,17-/m0/s1
• InChIKey: CMNBRHNRDZQCLR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-7-(6-methylpyridazin-3-yl)-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-isopropyl-7-(6-methylpyridazin-3-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-isopropyl-7-(6-methylpyridazin-3-yl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.274625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39067456
• LogD (pH = 7.4): -0.3576216
• Log P: -0.35718343
• 摩尔折射率: 94.3314 cm^3
• 极化性: 35.08255 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.04
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2