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

• ChemBase编号: 451436
• 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)Cc2ncccc2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O/c25-20-5-4-17-14-23(15-18-3-1-2-9-22-18)12-8-19(17)24(20)13-16-6-10-21-11-7-16/h1-3,9,16-17,19,21H,4-8,10-15H2/t17-,19+/m0/s1
• InChIKey: LWTPLUVYYOUIMK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(pyridin-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(piperidin-4-ylmethyl)-6-(pyridin-2-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): -4.9844894
• LogD (pH = 7.4): -2.6148727
• Log P: 0.4080663
• 摩尔折射率: 99.2584 cm^3
• 极化性: 39.128128 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