N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 748440
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1C)n1cccn1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-11-17(24-10-6-9-22-24)7-8-18(14)19-12-16(23-15(2)25)13-20(26-19)21(3,4)5/h6-11,16,19-20H,12-13H2,1-5H3,(H,23,25)/t16-,19-,20+/m0/s1
• InChIKey: MIPQJJMIPUUBCS-FFZOFVMBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-[2-methyl-4-(pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-tert-butyl-6-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.718507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2200677
• LogD (pH = 7.4): 3.2201242
• Log P: 3.220125
• 摩尔折射率: 103.3363 cm^3
• 极化性: 40.595745 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.89
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4