(3R,4R)-3-cyclobutyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 453782
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1n(c(cc1C)C)CCCN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H29N3O/c1-13-11-19(12-17(13,21)16-6-4-7-16)8-5-9-20-15(3)10-14(2)18-20/h10,13,16,21H,4-9,11-12H2,1-3H3/t13-,17+/m1/s1
• InChIKey: KGVFWCOXDMAFST-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7703264
• LogD (pH = 7.4): -0.91201013
• Log P: 1.6969796
• 摩尔折射率: 97.295 cm^3
• 极化性: 33.366184 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.6
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5