1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 479389
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O2/c19-16-12-20(11-15(16)13-9-10-13)18(22)8-4-7-17(21)14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12,19H2/t15-,16+/m1/s1
• InChIKey: JBVVBZNRHSADET-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 16.127625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6111089
• LogD (pH = 7.4): -0.4522285
• Log P: 1.3391378
• 摩尔折射率: 85.8509 cm^3
• 极化性: 33.755844 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.87
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6