(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 605979
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: [C@H]1([C@H](CN(C1)Cc1cn(nc1)CC)N(C)C)C1CC1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H26N4/c1-4-19-9-12(7-16-19)8-18-10-14(13-5-6-13)15(11-18)17(2)3/h7,9,13-15H,4-6,8,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: HFAASDIVAQDAGX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(1-ethylpyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -2.2802176
• LogD (pH = 7.4): -0.97229403
• Log P: 1.4133424
• 摩尔折射率: 90.6022 cm^3
• 极化性: 30.752905 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -0.78
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5