(3S,4R)-1-(3-fluoropyridin-4-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 665137
• 分子式: C14H22FN3
• 平均质量: 251.3429832
• 单一同位素质量: 251.17977594
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)c1c(F)cncc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1ccncc1F)C
• InChI: InChI=1S/C14H22FN3/c1-10(2)11-8-18(9-14(11)17(3)4)13-5-6-16-7-12(13)15/h5-7,10-11,14H,8-9H2,1-4H3/t11-,14+/m0/s1
• InChIKey: LYLQRCCSUGAZML-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-fluoropyridin-4-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-fluoropyridin-4-yl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-fluoro-4-pyridinyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8005934
• LogD (pH = 7.4): 0.19518779
• Log P: 2.1840768
• 摩尔折射率: 72.6978 cm^3
• 极化性: 27.588593 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.9
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3