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

• ChemBase编号: 767199
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H24N6O2/c1-19-7-10-23-15-5-9-22(12-13(15)3-4-16(23)25)18(26)14-11-21-24-8-2-6-20-17(14)24/h2,6,8,11,13,15,19H,3-5,7,9-10,12H2,1H3/t13-,15+/m0/s1
• InChIKey: NECWODJKTDVVIE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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): -4.0688934
• LogD (pH = 7.4): -3.0175521
• Log P: -0.88817304
• 摩尔折射率: 107.7322 cm^3
• 极化性: 36.80302 Å^3
• 极化表面积: 82.84 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: 5
• 质子供体: 1
• Log P: -2.48
• LOG S: -0.99
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 4