1-[(4aR,8aS)-6-methanesulfonyl-decahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase编号: 390879
• 分子式: C17H21F3N2O3S
• 平均质量: 390.4204496
• 单一同位素质量: 390.1224982
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3cc(c(c(c3)F)F)F)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)C)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H21F3N2O3S/c1-26(24,25)21-6-4-15-12(10-21)3-2-5-22(15)16(23)9-11-7-13(18)17(20)14(19)8-11/h7-8,12,15H,2-6,9-10H2,1H3/t12-,15+/m1/s1
• InChIKey: MLFMBPFGVDGLSU-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-methanesulfonyl-decahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-methanesulfonyl-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
• 别名: (4aR*,8aS*)-6-(methylsulfonyl)-1-[(3,4,5-trifluorophenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8786078
• LogD (pH = 7.4): 0.87860805
• Log P: 0.87860805
• 摩尔折射率: 90.2395 cm^3
• 极化性: 34.9241 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2