(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 849881
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H23N3O2/c1-9(2)15(20)8-18(7-10(15)3)14(19)13-11-5-4-6-12(11)16-17-13/h9-10,20H,4-8H2,1-3H3,(H,16,17)/t10-,15-/m1/s1
• InChIKey: AJBNVXQWOWPARG-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.641278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6385431
• LogD (pH = 7.4): 1.6385468
• Log P: 1.6385471
• 摩尔折射率: 78.067 cm^3
• 极化性: 29.26378 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.24
• LOG S: -2.74
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2