(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 378930
• 分子式: C14H19F3N4
• 平均质量: 300.3226696
• 单一同位素质量: 300.15618129
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N4/c1-20(2)11-8-21(7-10(11)9-3-4-9)13-18-6-5-12(19-13)14(15,16)17/h5-6,9-11H,3-4,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: GQLDWSZVDLDSOK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48877004
• LogD (pH = 7.4): 0.97885
• Log P: 2.814296
• 摩尔折射率: 75.0481 cm^3
• 极化性: 27.4336 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.55
• LOG S: -2.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4