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

• ChemBase编号: 404151
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)CCC2CCCCC2)CC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C23H31N5O2/c29-22-8-7-18-16-26(23(30)19-15-21-24-11-4-12-28(21)25-19)13-10-20(18)27(22)14-9-17-5-2-1-3-6-17/h4,11-12,15,17-18,20H,1-3,5-10,13-14,16H2/t18-,20+/m1/s1
• InChIKey: OMDGUDPADDNGJZ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-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): 2.342978
• LogD (pH = 7.4): 2.342979
• Log P: 2.342979
• 摩尔折射率: 125.0588 cm^3
• 极化性: 43.732613 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4