(3S,4R)-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3,4-diol

• ChemBase编号: 540733
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H21N3O3/c1-13(20)5-8-16(9-11(13)18)12(19)14(3-4-14)10-17-7-2-6-15-17/h2,6-7,11,18,20H,3-5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: BUJBPSADTDYPOA-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7000058
• LogD (pH = 7.4): -0.69987434
• Log P: -0.6998723
• 摩尔折射率: 84.0939 cm^3
• 极化性: 28.436756 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.95
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3