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

• ChemBase编号: 606388
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H30N4/c1-4-7-19-15-23(16-20(19)22(2)3)13-17-8-5-9-18(12-17)14-24-11-6-10-21-24/h5-6,8-12,19-20H,4,7,13-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: CLIUOPORUYTWPH-WOJBJXKFSA-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-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5211262
• LogD (pH = 7.4): 0.8406942
• Log P: 3.402283
• 摩尔折射率: 112.3208 cm^3
• 极化性: 39.265133 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7