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

• ChemBase编号: 713728
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-2-21-14-7-3-12(4-8-14)9-17(20)19-10-15(13-5-6-13)16(18)11-19/h3-4,7-8,13,15-16H,2,5-6,9-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: WJYMHBJZCLJJMS-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.630073
• LogD (pH = 7.4): -0.62586075
• Log P: 1.3489438
• 摩尔折射率: 82.4732 cm^3
• 极化性: 32.53536 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.99
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5