(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-amine

• ChemBase编号: 546965
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: [C@@H]1(C2CC2)[C@H](CN(C1)CCOc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H21FN2O/c16-12-3-5-13(6-4-12)19-8-7-18-9-14(11-1-2-11)15(17)10-18/h3-6,11,14-15H,1-2,7-10,17H2/t14-,15+/m1/s1
• InChIKey: CZAAUWUGPVTQRE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4970148
• LogD (pH = 7.4): -0.48258325
• Log P: 1.8753245
• 摩尔折射率: 73.0369 cm^3
• 极化性: 28.824675 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.12
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5