(4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 862272
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)COc1cc(F)ccc1)C2)O
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H26FN3O4/c1-21(2)18(25)23-9-7-19(26)6-8-22(11-14(19)12-23)17(24)13-27-16-5-3-4-15(20)10-16/h3-5,10,14,26H,6-9,11-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LRWHKBYWJBBRJI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[2-(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(3-fluorophenoxy)acetyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.384023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4398963
• LogD (pH = 7.4): -0.43989608
• Log P: -0.43989602
• 摩尔折射率: 97.4005 cm^3
• 极化性: 37.426495 Å^3
• 极化表面积: 73.32 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: 0.89
• LOG S: -2.73
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3