(3R,4S)-4-cyclopropyl-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-amine

• ChemBase编号: 669811
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: N1(Cc2c(c(c(cc2)OC)F)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1ccc(c(c1F)F)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H20F2N2O/c1-20-13-5-4-10(14(16)15(13)17)6-19-7-11(9-2-3-9)12(18)8-19/h4-5,9,11-12H,2-3,6-8,18H2,1H3/t11-,12+/m1/s1
• InChIKey: KTCHIHUGXNZXEN-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3245455
• LogD (pH = 7.4): -0.2324094
• Log P: 1.9407786
• 摩尔折射率: 73.7769 cm^3
• 极化性: 28.516506 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: 1.81
• LOG S: -1.8
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4