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

• ChemBase编号: 541566
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O/c25-20-2-1-18-15-23(13-16-3-8-21-9-4-16)12-7-19(18)24(20)14-17-5-10-22-11-6-17/h3-4,8-9,17-19,22H,1-2,5-7,10-15H2/t18-,19+/m0/s1
• InChIKey: GFHGSQJJABSGTJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(pyridin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(pyridin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(piperidin-4-ylmethyl)-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: 1
• LogD (pH = 5.5): -5.8133206
• LogD (pH = 7.4): -3.4017563
• Log P: 0.3265944
• 摩尔折射率: 99.7806 cm^3
• 极化性: 39.12702 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4