4-[(3R,4R)-4-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]oxolan-3-yl]morpholine

• ChemBase编号: 707615
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(nnc(c1)c1cnc(nc1)C1CCCCC1)[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)c1nnn(c1)[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-2-4-15(5-3-1)20-21-10-16(11-22-20)17-12-26(24-23-17)19-14-28-13-18(19)25-6-8-27-9-7-25/h10-12,15,18-19H,1-9,13-14H2/t18-,19-/m0/s1
• InChIKey: PXSLOYAWRDQJGM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]oxolan-3-yl]morpholine
• IUPAC传统名: 4-[(3R,4R)-4-[4-(2-cyclohexylpyrimidin-5-yl)-1,2,3-triazol-1-yl]oxolan-3-yl]morpholine
• 别名: 4-{(3R*,4R*)-4-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]tetrahydrofuran-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.99510616
• LogD (pH = 7.4): 1.9092443
• Log P: 1.9511781
• 摩尔折射率: 116.082 cm^3
• 极化性: 41.78354 Å^3
• 极化表面积: 78.19 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.29
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4