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

• ChemBase编号: 442816
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccncc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C15H25N3/c1-12(2)14-10-18(11-15(14)17(3)4)9-13-5-7-16-8-6-13/h5-8,12,14-15H,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PAXXTVWAAXHRJM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9924104
• LogD (pH = 7.4): -0.6141633
• Log P: 1.8747278
• 摩尔折射率: 76.5955 cm^3
• 极化性: 30.201473 Å^3
• 极化表面积: 19.37 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: 1.33
• LOG S: 0.17
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4