(3S,4R)-N,N-dimethyl-4-propyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 400091
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H28N4/c1-4-7-17-14-22(15-19(17)21(2)3)13-16-8-5-9-18(12-16)23-11-6-10-20-23/h5-6,8-12,17,19H,4,7,13-15H2,1-3H3/t17-,19-/m1/s1
• InChIKey: XNGLBRRQIKRQDC-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60765284
• LogD (pH = 7.4): 0.74921566
• Log P: 3.3357685
• 摩尔折射率: 97.1665 cm^3
• 极化性: 38.20386 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.96
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6