[(4aS,8aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 758978
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: [C@@]12([C@H](N(Cc3n(ccn3)C)CCC2)CCN(C1)c1nnc(cc1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1ccc(nn1)C)Cc1nccn1C
• InChI: InChI=1S/C19H28N6O/c1-15-4-5-17(22-21-15)25-10-6-16-19(13-25,14-26)7-3-9-24(16)12-18-20-8-11-23(18)2/h4-5,8,11,16,26H,3,6-7,9-10,12-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: PQQQXILURMZBKB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-[(1-methylimidazol-2-yl)methyl]-6-(6-methylpyridazin-3-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(6-methyl-3-pyridazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3546889
• LogD (pH = 7.4): 0.0137561625
• Log P: 0.2012665
• 摩尔折射率: 103.7436 cm^3
• 极化性: 38.724407 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.12
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4