(4aR,8aS)-1-(3-methylthiophene-2-carbonyl)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 635002
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2c(ccs2)C)[C@@H]2[C@@H](CN(C(=O)c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1sccc1C
• InChI: InChI=1S/C20H23N3O2S/c1-14-8-12-26-18(14)20(25)23-10-4-5-15-13-22(11-7-17(15)23)19(24)16-6-2-3-9-21-16/h2-3,6,8-9,12,15,17H,4-5,7,10-11,13H2,1H3/t15-,17+/m1/s1
• InChIKey: CFTFUWZXZIKYPP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3-methylthiophene-2-carbonyl)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(3-methylthiophene-2-carbonyl)-6-(pyridine-2-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(3-methyl-2-thienyl)carbonyl]-6-(2-pyridinylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4239376
• LogD (pH = 7.4): 2.423953
• Log P: 2.423953
• 摩尔折射率: 102.0106 cm^3
• 极化性: 38.42065 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2