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

• ChemBase编号: 556927
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)c1n(ccc1)C)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cccn1C)O)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-20-8-4-5-16(20)17(24)22-11-6-19(26)7-12-23(14-15(19)13-22)18(25)21-9-2-3-10-21/h4-5,8,15,26H,2-3,6-7,9-14H2,1H3/t15-,19-/m1/s1
• InChIKey: YRVSDXWFIILKPS-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.53
• 极化表面积: 69.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.386755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61596894
• LogD (pH = 7.4): -0.6159684
• Log P: -0.61596835
• 摩尔折射率: 98.9665 cm^3
• 极化性: 37.39745 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1