methyl 3-{4-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]-1H-pyrazol-1-yl}propanoate

• ChemBase编号: 343264
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O4/c1-14(24)22-17-10-18(15-6-4-3-5-7-15)27-19(11-17)16-12-21-23(13-16)9-8-20(25)26-2/h12-13,15,17-19H,3-11H2,1-2H3,(H,22,24)/t17-,18-,19+/m1/s1
• InChIKey: ZYUVXJIWUCPPME-QRVBRYPASA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]-1H-pyrazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]pyrazol-1-yl}propanoate
• 别名: methyl 3-{4-[(2S*,4R*,6R*)-4-(acetylamino)-6-cyclohexyltetrahydro-2H-pyran-2-yl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 15.43686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.401557
• LogD (pH = 7.4): 1.4016138
• Log P: 1.4016145
• 摩尔折射率: 111.9926 cm^3
• 极化性: 39.681313 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7