[(4aS,8aR)-1-(5-methyl-1,2-oxazole-4-carbonyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 412437
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(c1c(onc1)C)N1[C@H]2[C@](CN(c3nccnc3)CC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)C(=O)c1cnoc1C
• InChI: InChI=1S/C18H23N5O3/c1-13-14(9-21-26-13)17(25)23-7-2-4-18(12-24)11-22(8-3-15(18)23)16-10-19-5-6-20-16/h5-6,9-10,15,24H,2-4,7-8,11-12H2,1H3/t15-,18-/m1/s1
• InChIKey: IFLAVJIFWYODRJ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(5-methyl-1,2-oxazole-4-carbonyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(5-methyl-1,2-oxazole-4-carbonyl)-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(5-methyl-4-isoxazolyl)carbonyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4257886
• LogD (pH = 7.4): -0.4256777
• Log P: -0.42567626
• 摩尔折射率: 96.8742 cm^3
• 极化性: 35.67577 Å^3
• 极化表面积: 95.59 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: 1
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3