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

• ChemBase编号: 664277
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1([C@H]2[C@H](CN(Cc3cscc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cscc1
• InChI: InChI=1S/C18H24N4OS/c23-18-2-1-15-11-21(10-14-5-8-24-12-14)6-4-17(15)22(18)7-3-16-9-19-13-20-16/h5,8-9,12-13,15,17H,1-4,6-7,10-11H2,(H,19,20)/t15-,17+/m0/s1
• InChIKey: NRFAOHVFRPURQD-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7030115
• LogD (pH = 7.4): -0.27585778
• Log P: 1.1448376
• 摩尔折射率: 95.8135 cm^3
• 极化性: 36.92367 Å^3
• 极化表面积: 52.23 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: 1.34
• LOG S: -2.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5