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

• ChemBase编号: 653598
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1([C@H]2[C@H](CN(c3nc(C#N)ccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cccc(n1)C#N
• InChI: InChI=1S/C17H23N5O/c1-19-8-10-22-15-7-9-21(12-13(15)5-6-17(22)23)16-4-2-3-14(11-18)20-16/h2-4,13,15,19H,5-10,12H2,1H3/t13-,15+/m0/s1
• InChIKey: BXSBYDGANOCSEL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• 别名: 6-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-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: 1
• LogD (pH = 5.5): -2.3201396
• LogD (pH = 7.4): -1.2684997
• Log P: 0.8608832
• 摩尔折射率: 89.0796 cm^3
• 极化性: 33.944942 Å^3
• 极化表面积: 72.26 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: 0.34
• LOG S: -3.35
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4