4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 723645
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@@H]([C@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H28N4/c1-6-7-14-10-21(12-17(14)19(3)4)11-15-8-16(9-18)20(5)13(15)2/h8,14,17H,6-7,10-12H2,1-5H3/t14-,17-/m0/s1
• InChIKey: RPMKHVFZBPHGHE-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2677497
• LogD (pH = 7.4): 0.08536026
• Log P: 2.5291686
• 摩尔折射率: 89.2091 cm^3
• 极化性: 34.146267 Å^3
• 极化表面积: 35.2 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: 2.02
• LOG S: -2.29
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5