(3R,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 752129
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-9-6-18(8-14(9,20)10-4-3-5-10)13(19)12-11(15)7-17(2)16-12/h7,9-10,20H,3-6,8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: UIYRGRKNFMSLCO-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5753311
• LogD (pH = 7.4): 1.5753312
• Log P: 1.5753313
• 摩尔折射率: 87.9739 cm^3
• 极化性: 29.464195 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2