(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 621715
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H28N4/c1-6-7-13-8-19(10-15(13)18(4)5)9-14-11(2)16-17-12(14)3/h13,15H,6-10H2,1-5H3,(H,16,17)/t13-,15-/m0/s1
• InChIKey: XKDWKIULTVTGGZ-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9472924
• LogD (pH = 7.4): -0.5854299
• Log P: 1.8850653
• 摩尔折射率: 82.2334 cm^3
• 极化性: 31.40755 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: 2.03
• LOG S: -1.85
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5