1-[(4aR,8aR)-7-[(4-chloro-3-fluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 314595
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c(cc1)Cl)F)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1)F)Cl)O
• InChI: InChI=1S/C18H24ClFN2O3/c1-25-12-17(23)22-7-5-18(24)4-6-21(10-14(18)11-22)9-13-2-3-15(19)16(20)8-13/h2-3,8,14,24H,4-7,9-12H2,1H3/t14-,18-/m1/s1
• InChIKey: DJSCIHRYJQAJKB-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(4-chloro-3-fluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(4-chloro-3-fluorophenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(4-chloro-3-fluorobenzyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8632296
• LogD (pH = 7.4): 0.6370864
• Log P: 0.85689574
• 摩尔折射率: 94.5679 cm^3
• 极化性: 36.64748 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4