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

• ChemBase编号: 832416
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O/c1-19(2)14-7-3-12(4-8-14)9-17(21)20-10-15(13-5-6-13)16(18)11-20/h3-4,7-8,13,15-16H,5-6,9-11,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AAYBTBATRZIFFH-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-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[4-(dimethylamino)phenyl]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): -1.8154761
• LogD (pH = 7.4): -0.7182779
• Log P: 1.257851
• 摩尔折射率: 85.69 cm^3
• 极化性: 33.002968 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.69
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4