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

• ChemBase编号: 598794
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1)C
• InChI: InChI=1S/C21H33N5O/c1-14-15(2)23-16(3)24-21(14)25-11-8-19-18(13-25)4-5-20(27)26(19)12-17-6-9-22-10-7-17/h17-19,22H,4-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: PQDKTWFMDCCOAC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(trimethylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(piperidin-4-ylmethyl)-6-(trimethylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(piperidin-4-ylmethyl)-6-(2,5,6-trimethylpyrimidin-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): -2.8869786
• LogD (pH = 7.4): -0.9443379
• Log P: 1.7255877
• 摩尔折射率: 109.0583 cm^3
• 极化性: 41.29885 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3