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

• ChemBase编号: 565884
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3n(ccc3)C)C2)(CC1)O)C
• Canonical SMILES: Cn1cccc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C15H23N3O4S/c1-16-7-3-4-13(16)14(19)17-8-5-15(20)6-9-18(23(2,21)22)11-12(15)10-17/h3-4,7,12,20H,5-6,8-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: IFONTPPRXUUDKN-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6405337
• LogD (pH = 7.4): -1.6405336
• Log P: -1.6405336
• 摩尔折射率: 86.5564 cm^3
• 极化性: 33.77998 Å^3
• 极化表面积: 82.85 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: 4
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.71
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 1