5-{[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 388126
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(C(=O)O)c(cc2)OC)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C21H30N2O5/c1-28-19-6-4-15(12-17(19)21(26)27)13-22-10-8-18-16(14-22)5-7-20(25)23(18)9-2-3-11-24/h4,6,12,16,18,24H,2-3,5,7-11,13-14H2,1H3,(H,26,27)/t16-,18+/m0/s1
• InChIKey: GBSFOXXASBNHPG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2288558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.903083
• LogD (pH = 7.4): -1.9247007
• Log P: -1.9024384
• 摩尔折射率: 106.4848 cm^3
• 极化性: 41.036564 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.91
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8