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

• ChemBase编号: 770200
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)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(c1C1CC1)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C27H34N6O3/c1-17-4-7-24(36-17)23-8-11-28-27(30-23)33-25(20-5-6-20)22(14-29-33)26(34)31-12-9-21(10-13-31)32-15-18(2)35-19(3)16-32/h4,7-8,11,14,18-21H,5-6,9-10,12-13,15-16H2,1-3H3/t18-,19+
• InChIKey: MUIGYCQOUOPPOM-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-({5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-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): 0.25134403
• LogD (pH = 7.4): 2.0091767
• Log P: 2.6700025
• 摩尔折射率: 137.9129 cm^3
• 极化性: 53.12589 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: 2.68
• LOG S: -5.59
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5