(4aS,8aR)-6-(3-chlorobenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 318257
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(Cl)ccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c19-15-4-1-3-13(11-15)18(24)20-9-7-16-14(12-20)5-6-17(23)21(16)8-2-10-22/h1,3-4,11,14,16,22H,2,5-10,12H2/t14-,16+/m0/s1
• InChIKey: NFYXJMBDJSBDJQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-chlorobenzoyl)-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77040535
• LogD (pH = 7.4): 0.77040595
• Log P: 0.77040595
• 摩尔折射率: 93.2547 cm^3
• 极化性: 35.70042 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4