(3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 321314
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: [C@H]1([C@H](CN(C1)Cc1n[nH]c(c1)C(C)(C)C)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H30N4/c1-17(2,3)16-8-13(18-19-16)9-21-10-14(12-6-7-12)15(11-21)20(4)5/h8,12,14-15H,6-7,9-11H2,1-5H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: PELUJGNSIPYDQK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-cyclopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 13.915078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9968494
• LogD (pH = 7.4): 0.1696597
• Log P: 2.4793878
• 摩尔折射率: 88.6588 cm^3
• 极化性: 34.44351 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.1
• LOG S: -2.1
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5