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

• ChemBase编号: 334243
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O2/c1-11-3-2-4-13(7-11)20-10-16(19)18-8-14(12-5-6-12)15(17)9-18/h2-4,7,12,14-15H,5-6,8-10,17H2,1H3/t14-,15+/m1/s1
• InChIKey: BNLIJKQFCSVASW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3-methylphenoxy)acetyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.569109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.63322
• LogD (pH = 7.4): -0.62897724
• Log P: 1.3457923
• 摩尔折射率: 77.5428 cm^3
• 极化性: 30.619385 Å^3
• 极化表面积: 55.56 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: 1.61
• LOG S: -2.58
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4