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

• ChemBase编号: 664848
• 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(Cc3sccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C18H24N4OS/c23-18-4-3-14-11-21(12-16-2-1-9-24-16)7-6-17(14)22(18)8-5-15-10-19-13-20-15/h1-2,9-10,13-14,17H,3-8,11-12H2,(H,19,20)/t14-,17+/m0/s1
• InChIKey: YAVMXJRFVMVOKY-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7066488
• LogD (pH = 7.4): -0.37071726
• Log P: 1.277277
• 摩尔折射率: 95.5976 cm^3
• 极化性: 36.926285 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