1-[(4aR,8aR)-7-(2-fluoro-4-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 553836
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(cc1F)C)O
• InChI: InChI=1S/C19H25FN2O4/c1-13-3-4-15(16(20)9-13)18(24)22-8-6-19(25)5-7-21(10-14(19)11-22)17(23)12-26-2/h3-4,9,14,25H,5-8,10-12H2,1-2H3/t14-,19-/m0/s1
• InChIKey: YEZMFCLAOVRCBX-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2-fluoro-4-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2-fluoro-4-methylbenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(2-fluoro-4-methylbenzoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12286803
• LogD (pH = 7.4): 0.122868046
• Log P: 0.12286809
• 摩尔折射率: 95.1334 cm^3
• 极化性: 36.003872 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3