(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 777296
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(n2nccc2)ccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H28N4/c1-15(2)18-13-22(14-19(18)21(3)4)12-16-7-5-8-17(11-16)23-10-6-9-20-23/h5-11,15,18-19H,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: FWDQKNCFQBPVFR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84440535
• LogD (pH = 7.4): 0.50441206
• Log P: 3.1782188
• 摩尔折射率: 97.1141 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5