(3R,4S)-4-cyclopropyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-amine

• ChemBase编号: 741786
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1nnc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H19FN4/c18-13-5-3-12(4-6-13)16-7-8-17(21-20-16)22-9-14(11-1-2-11)15(19)10-22/h3-8,11,14-15H,1-2,9-10,19H2/t14-,15+/m1/s1
• InChIKey: HBAWYNZEKYFLTI-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.461444
• LogD (pH = 7.4): 0.1928026
• Log P: 2.552486
• 摩尔折射率: 85.7673 cm^3
• 极化性: 33.238636 Å^3
• 极化表面积: 55.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.72
• 极化表面积: 55.04 Å^2