(3R,5S)-5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 577903
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN4O2/c19-14-2-4-16(5-3-14)25-11-1-6-22-7-9-23(10-8-22)18(24)17-12-15(20)13-21-17/h2-5,15,17,21H,1,6-13,20H2/t15-,17+/m1/s1
• InChIKey: ZIIMOVZBQCOOCR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.657987
• LogD (pH = 7.4): -2.4173088
• Log P: -0.01748044
• 摩尔折射率: 94.3394 cm^3
• 极化性: 37.103703 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.43
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6