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

• ChemBase编号: 862958
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccncc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O2/c1-19-9-11-22-16-6-10-21(13-15(16)2-3-17(22)23)18(24)12-14-4-7-20-8-5-14/h4-5,7-8,15-16,19H,2-3,6,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: HVYBAMJUCLWLPJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyridin-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyridin-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(pyridin-4-ylacetyl)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): -4.0994477
• LogD (pH = 7.4): -2.93647
• Log P: -0.8054069
• 摩尔折射率: 91.9111 cm^3
• 极化性: 35.85802 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.3
• LOG S: -1.36
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5