(3R,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 547931
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C17H20N4O/c18-16-10-21(9-15(16)12-1-2-12)17(22)13-3-5-14(6-4-13)20-8-7-19-11-20/h3-8,11-12,15-16H,1-2,9-10,18H2/t15-,16+/m1/s1
• InChIKey: PGJYKFJGFLFXDL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(imidazol-1-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.521506
• LogD (pH = 7.4): -1.0742191
• Log P: 0.9328062
• 摩尔折射率: 95.1584 cm^3
• 极化性: 33.20613 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.91
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3