(4aS,8aR)-6-[(3-hydroxyphenyl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 690364
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(O)ccc2)CCC1=O)CCc1sccc1
• Canonical SMILES: Oc1cccc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C21H26N2O2S/c24-18-4-1-3-16(13-18)14-22-10-9-20-17(15-22)6-7-21(25)23(20)11-8-19-5-2-12-26-19/h1-5,12-13,17,20,24H,6-11,14-15H2/t17-,20+/m0/s1
• InChIKey: ZNTFMCNSHIYZME-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.481261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20712808
• LogD (pH = 7.4): 1.9568309
• Log P: 2.801282
• 摩尔折射率: 105.3119 cm^3
• 极化性: 40.706463 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5