1-[(4aR,8aR)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

• ChemBase编号: 696624
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c(nn(c1)CC)C)CN1[C@H]2[C@@H](CN(C(=O)C(C)C)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC[C@H]2[C@H]1CCN(C2)C(=O)C(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-5-23-13-17(15(4)20-23)12-21-9-6-7-16-11-22(10-8-18(16)21)19(24)14(2)3/h13-14,16,18H,5-12H2,1-4H3/t16-,18-/m1/s1
• InChIKey: WKWQKXNDOGHXPH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
• 别名: (4aR*,8aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-6-isobutyryldecahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.251298
• LogD (pH = 7.4): 0.452418
• Log P: 1.7782627
• 摩尔折射率: 109.0537 cm^3
• 极化性: 37.71315 Å^3
• 极化表面积: 41.37 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: 1.43
• LOG S: -2.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2