(4aS,8aS)-2-(2,6-dimethylpyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 755632
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2cc(nc(c2)C)C)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1cc(cc(n1)C)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C15H23N3O/c1-11-7-14(8-12(2)17-11)18-6-4-15(19)3-5-16-9-13(15)10-18/h7-8,13,16,19H,3-6,9-10H2,1-2H3/t13-,15-/m0/s1
• InChIKey: FIZQFDPTSKOEBH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(2,6-dimethylpyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(2,6-dimethylpyridin-4-yl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(2,6-dimethylpyridin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2070565
• LogD (pH = 7.4): -3.8662012
• Log P: -0.11395662
• 摩尔折射率: 76.4394 cm^3
• 极化性: 29.514517 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.17
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 1