1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 318506
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O2/c17-15-9-18(8-14(15)13-5-6-13)16(20)7-11-1-3-12(10-19)4-2-11/h1-4,13-15,19H,5-10,17H2/t14-,15+/m1/s1
• InChIKey: ZNXHMHPHLVDECP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Log P: 0.38245732
• 摩尔折射率: 78.0773 cm^3
• 极化性: 30.630817 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.007481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5965595
• LogD (pH = 7.4): -1.5923471

Provided by Chembridge

• Log P: 0.33
• LOG S: -2.79
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2