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

• ChemBase编号: 363920
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1([C@H]2[C@H](CN(CC2)c2ccncc2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ccncc1
• InChI: InChI=1S/C19H23N3OS/c23-19-4-3-15-14-21(16-5-9-20-10-6-16)11-8-18(15)22(19)12-7-17-2-1-13-24-17/h1-2,5-6,9-10,13,15,18H,3-4,7-8,11-12,14H2/t15-,18+/m0/s1
• InChIKey: ZWXQDEYZMSFFEG-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(pyridin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(pyridin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-pyridin-4-yl-1-[2-(2-thienyl)ethyl]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): 1.3318634
• LogD (pH = 7.4): 1.4749092
• Log P: 2.3148983
• 摩尔折射率: 97.06 cm^3
• 极化性: 36.97639 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4