N-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}benzamide

• ChemBase编号: 395554
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@]12(CN(C(=O)CNC(=O)c3ccccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-13-18-8-4-9-19-15(18)7-10-21(12-18)16(23)11-20-17(24)14-5-2-1-3-6-14/h1-3,5-6,15,19,22H,4,7-13H2,(H,20,24)/t15-,18-/m1/s1
• InChIKey: BBWPPCVECSTIJE-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}benzamide
• IUPAC传统名: N-{2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}benzamide
• 别名: N-{2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.683918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.730332
• LogD (pH = 7.4): -2.8339686
• Log P: -0.528347
• 摩尔折射率: 91.2931 cm^3
• 极化性: 35.328003 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.27
• LOG S: -3.16
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4