1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 741320
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C17H22N2O2/c18-15-11-19(10-14(15)12-6-7-12)17(21)9-8-16(20)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11,18H2/t14-,15+/m1/s1
• InChIKey: NEODYCPMQNMFTI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.961083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0556777
• LogD (pH = 7.4): -0.8967971
• Log P: 0.8945691
• 摩尔折射率: 81.2499 cm^3
• 极化性: 31.913635 Å^3
• 极化表面积: 63.4 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: 1.49
• LOG S: -2.56
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5