1-[(4aR,8aS)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 700159
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCOc4ccccc4)CC3)CCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C25H34N4O3/c1-3-8-20-17-23(27(2)26-20)25(31)29-14-7-9-19-18-28(15-12-22(19)29)24(30)13-16-32-21-10-5-4-6-11-21/h4-6,10-11,17,19,22H,3,7-9,12-16,18H2,1-2H3/t19-,22+/m1/s1
• InChIKey: DURMXKRHWQYAQI-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-methyl-5-propylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3534613
• LogD (pH = 7.4): 2.353549
• Log P: 2.3535502
• 摩尔折射率: 135.1997 cm^3
• 极化性: 47.469967 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5