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

• ChemBase编号: 588270
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCCC(=O)c1ccccc1)O)C
• Canonical SMILES: O=C(c1ccccc1)CCCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H28N2O4S/c1-26(24,25)21-13-10-19(23)9-12-20(14-17(19)15-21)11-5-8-18(22)16-6-3-2-4-7-16/h2-4,6-7,17,23H,5,8-15H2,1H3/t17-,19-/m1/s1
• InChIKey: MDUNNZRSLUZJFZ-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3750942
• LogD (pH = 7.4): -0.6678501
• Log P: -0.18726736
• 摩尔折射率: 101.4378 cm^3
• 极化性: 40.337444 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.74
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5