2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}-4-chlorophenoxy)acetamide

• ChemBase编号: 502750
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(OCC(=O)N)ccc(c1)Cl)O
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)Cl
• InChI: InChI=1S/C19H26ClN3O4/c1-13(24)23-7-5-19(26)4-6-22(10-15(19)11-23)9-14-8-16(20)2-3-17(14)27-12-18(21)25/h2-3,8,15,26H,4-7,9-12H2,1H3,(H2,21,25)/t15-,19-/m1/s1
• InChIKey: KEAOQRXQLRBAJT-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}-4-chlorophenoxy)acetamide
• IUPAC传统名: 2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-4-chlorophenoxy)acetamide
• 别名: 2-(2-{[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}-4-chlorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.237957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.499615
• LogD (pH = 7.4): -0.9026497
• Log P: -0.59831524
• 摩尔折射率: 102.2681 cm^3
• 极化性: 39.97247 Å^3
• 极化表面积: 96.1 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: 2
• Log P: -0.16
• LOG S: -3.26
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5