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

• ChemBase编号: 666786
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C20H25N3O2S/c1-14-17(6-9-21-14)20(25)22-10-8-18-15(13-22)4-5-19(24)23(18)11-7-16-3-2-12-26-16/h2-3,6,9,12,15,18,21H,4-5,7-8,10-11,13H2,1H3/t15-,18+/m0/s1
• InChIKey: JVQPAQQGPVELCJ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0019643
• LogD (pH = 7.4): 2.0019646
• Log P: 2.0019646
• 摩尔折射率: 103.5686 cm^3
• 极化性: 39.067158 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: 1.39
• LOG S: -3.1
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4