(4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 585113
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3sccc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C19H21N3O2S/c23-18-6-5-15-13-21(19(24)17-4-2-10-25-17)9-7-16(15)22(18)12-14-3-1-8-20-11-14/h1-4,8,10-11,15-16H,5-7,9,12-13H2/t15-,16+/m1/s1
• InChIKey: VJROEOZDJRNACK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(thiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-pyridinylmethyl)-6-(2-thienylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1439221
• LogD (pH = 7.4): 1.2151761
• Log P: 1.2161856
• 摩尔折射率: 96.6378 cm^3
• 极化性: 36.86951 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.14
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3