(4aS,8aR)-6-[(5-chlorothiophen-2-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 534724
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(cc3)Cl)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c18-16-5-4-14(23-16)12-19-9-7-15-13(11-19)3-6-17(22)20(15)8-1-2-10-21/h4-5,13,15,21H,1-3,6-12H2/t13-,15+/m0/s1
• InChIKey: CQVTVMSQISQXCG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-chlorothiophen-2-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-chlorothiophen-2-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-chloro-2-thienyl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45065665
• LogD (pH = 7.4): 1.3127422
• Log P: 2.0100503
• 摩尔折射率: 93.62 cm^3
• 极化性: 36.77407 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6