(3R,4S)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-3-amine

• ChemBase编号: 635147
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H21FN2O/c1-19-15-6-10(2-5-13(15)16)7-18-8-12(11-3-4-11)14(17)9-18/h2,5-6,11-12,14H,3-4,7-9,17H2,1H3/t12-,14+/m1/s1
• InChIKey: LOZQYGWWHGKPIX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(4-fluoro-3-methoxybenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.023575
• LogD (pH = 7.4): -0.42047814
• Log P: 1.7980767
• 摩尔折射率: 73.5605 cm^3
• 极化性: 28.820574 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.66
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4