2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide

• ChemBase编号: 517946
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: [C@@]12([C@H](N(CC(=O)N)CCC2)CCN(C1)Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1ccc(cc1)Cl)CC(=O)N
• InChI: InChI=1S/C18H26ClN3O2/c19-15-4-2-14(3-5-15)10-21-9-6-16-18(12-21,13-23)7-1-8-22(16)11-17(20)24/h2-5,16,23H,1,6-13H2,(H2,20,24)/t16-,18-/m1/s1
• InChIKey: WSQNNJLXAGPJRI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide
• IUPAC传统名: 2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]acetamide
• 别名: 2-[(4aS*,8aR*)-6-(4-chlorobenzyl)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.990576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4659343
• LogD (pH = 7.4): -0.18218914
• Log P: 0.8784739
• 摩尔折射率: 96.1668 cm^3
• 极化性: 37.71593 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5