1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 473134
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C17H24N2O/c1-11-3-4-12(2)14(7-11)8-17(20)19-9-15(13-5-6-13)16(18)10-19/h3-4,7,13,15-16H,5-6,8-10,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DIFWKRYTQAHRTC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,5-dimethylphenyl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8023669
• LogD (pH = 7.4): 0.20184536
• Log P: 2.1766498
• 摩尔折射率: 81.3438 cm^3
• 极化性: 31.7147 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: 2.44
• LOG S: -3.27
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3