6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile

• ChemBase编号: 551770
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1([C@H]2[C@H](CN(c3nc(C#N)ccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cccc(n1)C#N
• InChI: InChI=1S/C18H24N4O2/c1-24-11-3-9-22-16-8-10-21(13-14(16)6-7-18(22)23)17-5-2-4-15(12-19)20-17/h2,4-5,14,16H,3,6-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: FLWZCKJRHZNZIL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• 别名: 6-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2379645
• LogD (pH = 7.4): 1.238267
• Log P: 1.2382709
• 摩尔折射率: 92.2641 cm^3
• 极化性: 34.961563 Å^3
• 极化表面积: 69.46 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: 0.91
• LOG S: -2.64
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5