(3S,4R)-N,N-dimethyl-4-propyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 335319
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-4-6-13-11-25(12-17(13)24(2)3)16-9-10-23-18-14(16)7-5-8-15(18)19(20,21)22/h5,7-10,13,17H,4,6,11-12H2,1-3H3/t13-,17-/m1/s1
• InChIKey: LOGCRCHRQHNYGS-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-[8-(trifluoromethyl)-4-quinolinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19353889
• LogD (pH = 7.4): 2.3764825
• Log P: 4.4521003
• 摩尔折射率: 94.5857 cm^3
• 极化性: 36.357964 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.0
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5