(4aR,8aR)-2-methanesulfonyl-7-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 559820
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: O=C(c1cc(n(c1C)C)C)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N3O4S/c1-12-9-15(13(2)18(12)3)16(21)19-7-5-17(22)6-8-20(25(4,23)24)11-14(17)10-19/h9,14,22H,5-8,10-11H2,1-4H3/t14-,17-/m1/s1
• InChIKey: FCGJOZKWAGPDCN-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-(1,2,5-trimethylpyrrole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1614122
• LogD (pH = 7.4): -1.1614121
• Log P: -1.161412
• 摩尔折射率: 96.9783 cm^3
• 极化性: 37.28836 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: -0.23
• LOG S: -3.01
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 1