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

• ChemBase编号: 653368
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C15H24N4O3S/c1-2-23(21,22)18-7-6-14-12(10-18)3-4-15(20)19(14)8-5-13-9-16-11-17-13/h9,11-12,14H,2-8,10H2,1H3,(H,16,17)/t12-,14+/m0/s1
• InChIKey: CMTMJKUFZYIQRN-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9181663
• LogD (pH = 7.4): -1.1811526
• Log P: -1.1291472
• 摩尔折射率: 86.8397 cm^3
• 极化性: 34.3718 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4