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

• ChemBase编号: 669741
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)COC)(CCN(C(=O)Cc2cc(Cl)ccc2)C1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)Cc1cccc(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O4/c1-26-13-18(24)22-8-6-19(25)5-7-21(11-15(19)12-22)17(23)10-14-3-2-4-16(20)9-14/h2-4,9,15,25H,5-8,10-13H2,1H3/t15-,19-/m1/s1
• InChIKey: IICLFHPATPLEBJ-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050954755
• LogD (pH = 7.4): 0.050954778
• Log P: 0.050954826
• 摩尔折射率: 98.732 cm^3
• 极化性: 38.464993 Å^3
• 极化表面积: 70.08 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: 1.06
• LOG S: -2.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4