(3R,4S)-4-cyclopropyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-amine

• ChemBase编号: 824082
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H20N6/c1-20-7-6-17-15(20)13-4-5-14(19-18-13)21-8-11(10-2-3-10)12(16)9-21/h4-7,10-12H,2-3,8-9,16H2,1H3/t11-,12+/m1/s1
• InChIKey: NCQWSRFLQPUOGO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1222486
• LogD (pH = 7.4): -1.4671592
• Log P: 0.8925349
• 摩尔折射率: 93.3678 cm^3
• 极化性: 31.492 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.81
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3