4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 463532
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H20N2O2/c1-9-6-11(4-5-14(9)18)15(19)17-7-12(10-2-3-10)13(16)8-17/h4-6,10,12-13,18H,2-3,7-8,16H2,1H3/t12-,13+/m1/s1
• InChIKey: MRAHSOGMLQPMJW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol
• 别名: 4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.726596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5784068
• LogD (pH = 7.4): -0.4675462
• Log P: 0.58953613
• 摩尔折射率: 74.2321 cm^3
• 极化性: 28.488232 Å^3
• 极化表面积: 66.56 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: 0.61
• LOG S: -1.04
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2