(3R,4R)-3-cyclobutyl-4-methyl-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 562453
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-10-8-19(9-16(10,21)13-6-5-7-13)15(20)14-11(2)17-18(4)12(14)3/h10,13,21H,5-9H2,1-4H3/t10-,16+/m1/s1
• InChIKey: CEBNLALAQWCMLF-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(trimethylpyrazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9158815
• LogD (pH = 7.4): 0.91636163
• Log P: 0.9163678
• 摩尔折射率: 93.2823 cm^3
• 极化性: 31.015524 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: 0.56
• LOG S: -1.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2