2-(3-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetamide

• ChemBase编号: 463245
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1cc(OCC(=O)N)ccc1)O
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C19H27N3O4/c1-14(23)22-8-6-19(25)5-7-21(11-16(19)12-22)10-15-3-2-4-17(9-15)26-13-18(20)24/h2-4,9,16,25H,5-8,10-13H2,1H3,(H2,20,24)/t16-,19-/m1/s1
• InChIKey: SZDNRWUGGKPLIG-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(4aR,8aR)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.357869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9032931
• LogD (pH = 7.4): -2.1306303
• Log P: -1.2023599
• 摩尔折射率: 97.4633 cm^3
• 极化性: 38.071587 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: -0.85
• LOG S: -2.42
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5