(4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 494728
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c20-10-2-1-8-19-16-7-9-18(13-15-4-3-11-22-15)12-14(16)5-6-17(19)21/h3-4,11,14,16,20H,1-2,5-10,12-13H2/t14-,16+/m0/s1
• InChIKey: XAUHIGKMLATWMW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(2-thienylmethyl)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): -1.9548974
• LogD (pH = 7.4): -0.3559793
• Log P: 1.2400097
• 摩尔折射率: 89.6553 cm^3
• 极化性: 34.821854 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: 1.42
• LOG S: -2.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6