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

• ChemBase编号: 736206
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3sccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1nc[nH]c1)CCc1cccs1
• InChI: InChI=1S/C20H26N4O2S/c25-19(6-4-17-2-1-11-27-17)23-9-8-18-15(13-23)3-5-20(26)24(18)10-7-16-12-21-14-22-16/h1-2,11-12,14-15,18H,3-10,13H2,(H,21,22)/t15-,18+/m0/s1
• InChIKey: CKNIMJIQCQIKHB-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26958737
• LogD (pH = 7.4): 1.0066012
• Log P: 1.0586067
• 摩尔折射率: 104.7331 cm^3
• 极化性: 40.31467 Å^3
• 极化表面积: 69.3 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: 1.54
• LOG S: -3.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6