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

• ChemBase编号: 648436
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)CC2CCCCC2)CC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H29N5O2/c28-21-8-7-17-15-25(22(29)18-13-20-23-10-4-11-27(20)24-18)12-9-19(17)26(21)14-16-5-2-1-3-6-16/h4,10-11,13,16-17,19H,1-3,5-9,12,14-15H2/t17-,19+/m1/s1
• InChIKey: LRUBKXRNSISXDZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9763628
• LogD (pH = 7.4): 1.9763639
• Log P: 1.9763639
• 摩尔折射率: 120.3808 cm^3
• 极化性: 41.89554 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3