2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 819842
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(c(=O)c(c[nH]1)C)C)C2)O)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N3O4S/c1-12-8-18-15(13(2)16(12)21)11-19-6-4-17(22)5-7-20(25(3,23)24)10-14(17)9-19/h8,14,22H,4-7,9-11H2,1-3H3,(H,18,21)/t14-,17-/m1/s1
• InChIKey: AKWIJQKCPGSZRV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.729514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6131084
• LogD (pH = 7.4): -1.3241096
• Log P: -1.2065712
• 摩尔折射率: 97.5138 cm^3
• 极化性: 38.08504 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.11
• LOG S: -2.1
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2