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

• ChemBase编号: 832481
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C17H24N2O/c1-17(2,13-6-4-3-5-7-13)16(20)19-10-14(12-8-9-12)15(18)11-19/h3-7,12,14-15H,8-11,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RHXDRQYAYIDVSS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7302079
• LogD (pH = 7.4): 0.2740129
• Log P: 2.2488077
• 摩尔折射率: 80.3369 cm^3
• 极化性: 31.871792 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.08
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3