(4aS,8aR)-6-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 499666
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)nc(nc(n2nccc2)c1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H26N6O/c1-3-9-24-16-7-11-23(13-15(16)5-6-19(24)26)17-12-18(22-14(2)21-17)25-10-4-8-20-25/h4,8,10,12,15-16H,3,5-7,9,11,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GGOMFAHDQVGKMJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2427621
• LogD (pH = 7.4): 2.3576837
• Log P: 2.4342322
• 摩尔折射率: 102.399 cm^3
• 极化性: 37.86585 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4