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

• ChemBase编号: 461130
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H23N3O2S/c23-18-6-5-14-13-21(19(24)16-4-1-9-20-16)10-8-17(14)22(18)11-7-15-3-2-12-25-15/h1-4,9,12,14,17,20H,5-8,10-11,13H2/t14-,17+/m0/s1
• InChIKey: HSTVCYDBNKOSLW-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7224041
• LogD (pH = 7.4): 1.7224042
• Log P: 1.7224045
• 摩尔折射率: 98.2964 cm^3
• 极化性: 37.307068 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4