(4aS,8aR)-N-[2-(2-fluorophenyl)ethyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 758002
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: [C@]12(CN(C(=O)NCCc3c(F)cccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C18H26FN3O2/c19-15-5-2-1-4-14(15)6-10-21-17(24)22-11-7-16-18(12-22,13-23)8-3-9-20-16/h1-2,4-5,16,20,23H,3,6-13H2,(H,21,24)/t16-,18-/m1/s1
• InChIKey: BSGLOTHNCOJCFB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-[2-(2-fluorophenyl)ethyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-[2-(2-fluorophenyl)ethyl]-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-[2-(2-fluorophenyl)ethyl]-4a-(hydroxymethyl)octahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.570251
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4332507
• LogD (pH = 7.4): -1.5368334
• Log P: 0.76872855
• 摩尔折射率: 90.9765 cm^3
• 极化性: 35.136387 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.18
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4