6-[(4aR,8aR)-7-(dimethylcarbamoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase编号: 696617
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1ncc(C(=O)O)cc1Cl)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1ncc(cc1Cl)C(=O)O)O)N(C)C
• InChI: InChI=1S/C17H23ClN4O4/c1-20(2)16(25)22-6-4-17(26)3-5-21(9-12(17)10-22)14-13(18)7-11(8-19-14)15(23)24/h7-8,12,26H,3-6,9-10H2,1-2H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: CUZUZVUNYFSQTR-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aR,8aR)-7-(dimethylcarbamoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC传统名: 6-[(4aR,8aR)-7-(dimethylcarbamoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-5-chloropyridine-3-carboxylic acid
• 别名: 5-chloro-6-[(4aR*,8aR*)-7-[(dimethylamino)carbonyl]-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8877289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5072969
• LogD (pH = 7.4): -3.036987
• Log P: -0.68720895
• 摩尔折射率: 97.6669 cm^3
• 极化性: 36.706905 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 2