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

• ChemBase编号: 724620
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21-5-4-18-16-24(15-17-6-11-22-12-7-17)13-9-20(18)25(21)14-8-19-3-1-2-10-23-19/h1-3,6-7,10-12,18,20H,4-5,8-9,13-16H2/t18-,20+/m0/s1
• InChIKey: VUNAZJDJXDLGTJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyridin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyridin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-(pyridin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9151009
• LogD (pH = 7.4): -0.12780899
• Log P: 1.0475208
• 摩尔折射率: 101.4391 cm^3
• 极化性: 39.658432 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5