(4aS,8aS)-2-[4-(hydroxymethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 754186
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(c2nccc(c2)CO)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: OCc1ccnc(c1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H21N3O2/c18-10-11-1-4-16-13(7-11)17-6-3-14(19)2-5-15-8-12(14)9-17/h1,4,7,12,15,18-19H,2-3,5-6,8-10H2/t12-,14-/m0/s1
• InChIKey: BQHPETPRZCDTIT-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.272568
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5181165
• LogD (pH = 7.4): -2.717396
• Log P: -0.5495892
• 摩尔折射率: 74.3858 cm^3
• 极化性: 28.450323 Å^3

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: -0.79
• LOG S: 0.56