[(4aS,8aR)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 490624
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(ncc(s1)CN1C[C@@]2([C@H](NCCC2)CC1)CO)c1ccccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c23-14-19-8-4-9-20-17(19)7-10-22(13-19)12-16-11-21-18(24-16)15-5-2-1-3-6-15/h1-3,5-6,11,17,20,23H,4,7-10,12-14H2/t17-,19-/m1/s1
• InChIKey: GTKYVOYEBAHSMC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0239935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0427687
• LogD (pH = 7.4): -0.47948444
• Log P: 2.036343
• 摩尔折射率: 108.2546 cm^3
• 极化性: 39.012886 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.87
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4