(3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol

• ChemBase编号: 575524
• 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)(C(C)C)O)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)16(21)11-18(9-13(16)3)14(20)15(5-6-15)10-19-8-4-7-17-19/h4,7-8,12-13,21H,5-6,9-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: FJQJSHIDPAVANB-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2971478
• LogD (pH = 7.4): 1.2972796
• Log P: 1.2972814
• 摩尔折射率: 91.5434 cm^3
• 极化性: 31.456297 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4