1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 636124
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1ccncc1)C2)O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O4S/c1-24(22,23)19-9-5-16(21)4-8-18(11-14(16)12-19)15(20)10-13-2-6-17-7-3-13/h2-3,6-7,14,21H,4-5,8-12H2,1H3/t14-,16-/m1/s1
• InChIKey: LATAZWFLGDSOAE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(pyridin-4-yl)ethanone
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-(pyridin-4-ylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2149258
• LogD (pH = 7.4): -2.103286
• Log P: -2.1016018
• 摩尔折射率: 88.9179 cm^3
• 极化性: 35.440426 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.19
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2