(2R,6S)-4-(1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 560672
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C26H34N6O3/c1-17(2)24-21(14-28-32(24)26-27-10-7-22(29-26)23-6-5-13-34-23)25(33)30-11-8-20(9-12-30)31-15-18(3)35-19(4)16-31/h5-7,10,13-14,17-20H,8-9,11-12,15-16H2,1-4H3/t18-,19+
• InChIKey: PCHCMLYGOCFYLL-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-({1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51474696
• LogD (pH = 7.4): 2.272691
• Log P: 2.934167
• 摩尔折射率: 134.5654 cm^3
• 极化性: 52.089703 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.51
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4