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

• ChemBase编号: 694602
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C16H25N5O/c1-12-18-7-5-15(19-12)20-9-6-14-13(11-20)3-4-16(22)21(14)10-8-17-2/h5,7,13-14,17H,3-4,6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CWGGWEJEFBRMLA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-methylpyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5720196
• LogD (pH = 7.4): -1.6088042
• Log P: 0.56347287
• 摩尔折射率: 87.1756 cm^3
• 极化性: 32.97884 Å^3
• 极化表面积: 61.36 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: -0.01
• LOG S: -2.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4