(4aR,8aR)-2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 445784
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@](CCN(C(=O)N4CCCC4)C3)(CC2)O)c([nH]cc1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc[nH]c1C)O)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-14-16(4-7-20-14)17(24)22-10-5-19(26)6-11-23(13-15(19)12-22)18(25)21-8-2-3-9-21/h4,7,15,20,26H,2-3,5-6,8-13H2,1H3/t15-,19-/m1/s1
• InChIKey: XLKVHSSJNWOEHN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.296182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5600849
• LogD (pH = 7.4): -0.5600843
• Log P: -0.56008416
• 摩尔折射率: 99.342 cm^3
• 极化性: 37.400642 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 1