(4aR,8aR)-2-methanesulfonyl-7-[6-(methoxymethyl)pyridine-2-carbonyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 544445
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3nc(COC)ccc3)C2)(CC1)O)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H25N3O5S/c1-25-12-14-4-3-5-15(18-14)16(21)19-8-6-17(22)7-9-20(26(2,23)24)11-13(17)10-19/h3-5,13,22H,6-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: XOLAFPBGGJTHMD-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[6-(methoxymethyl)pyridine-2-carbonyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[6-(methoxymethyl)pyridine-2-carbonyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7386692
• LogD (pH = 7.4): -1.7386684
• Log P: -1.7386683
• 摩尔折射率: 95.5394 cm^3
• 极化性: 37.801346 Å^3
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.21
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3