2-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 511278
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1[C@H]2[C@](CN(c3nccnc3)CC2)(CO)CCC1)c1ncccc1O
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1nccnc1)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H23N5O3/c25-13-19-5-2-9-24(18(27)17-14(26)3-1-6-22-17)15(19)4-10-23(12-19)16-11-20-7-8-21-16/h1,3,6-8,11,15,25-26H,2,4-5,9-10,12-13H2/t15-,19-/m1/s1
• InChIKey: KBIWDAKYQMIBFB-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(4aS*,8aR*)-4a-(hydroxymethyl)-6-(2-pyrazinyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5196953
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5206307
• LogD (pH = 7.4): 0.28679627
• Log P: 0.5248296
• 摩尔折射率: 99.7345 cm^3
• 极化性: 37.60606 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 3