(4aS,8aR)-1-(2-aminoethyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 671665
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C17H22N6O2/c18-5-9-22-14-4-8-21(11-12(14)2-3-15(22)24)17(25)13-10-20-23-7-1-6-19-16(13)23/h1,6-7,10,12,14H,2-5,8-9,11,18H2/t12-,14+/m0/s1
• InChIKey: SMPQQDCPVCIBOY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)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): -4.260954
• LogD (pH = 7.4): -3.0610163
• Log P: -1.3207535
• 摩尔折射率: 102.9576 cm^3
• 极化性: 34.9696 Å^3
• 极化表面积: 96.83 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: 5
• 质子供体: 1
• Log P: -2.71
• LOG S: -0.69
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 3