(4aR,8aR)-7-{[3-(difluoromethoxy)phenyl]methyl}-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 478885
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(OC(F)F)ccc1)O
• Canonical SMILES: FC(Oc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22(2)18(25)24-9-7-19(26)6-8-23(12-15(19)13-24)11-14-4-3-5-16(10-14)27-17(20)21/h3-5,10,15,17,26H,6-9,11-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: DQDXVPGTQLSDBS-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4829408
• LogD (pH = 7.4): 0.29113927
• Log P: 1.1671642
• 摩尔折射率: 98.0355 cm^3
• 极化性: 37.477467 Å^3
• 极化表面积: 56.25 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: 1.24
• LOG S: -3.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4