1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 625821
• 分子式: C13H21NO2
• 平均质量: 223.31134
• 单一同位素质量: 223.15722892
• SMILES: N1(C(=O)C=C(C)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CC(=CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C13H21NO2/c1-9(2)6-12(15)14-7-10(3)13(16,8-14)11-4-5-11/h6,10-11,16H,4-5,7-8H2,1-3H3/t10-,13+/m1/s1
• InChIKey: SCTCOYYPWUTHMB-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2451212
• LogD (pH = 7.4): 1.2451223
• Log P: 1.2451224
• 摩尔折射率: 63.9694 cm^3
• 极化性: 24.802296 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.64
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2