6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 418830
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: N1(c2nc(c(c(c2)C)C#N)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H20N4/c1-9-5-15(18-10(2)12(9)6-16)19-7-13(11-3-4-11)14(17)8-19/h5,11,13-14H,3-4,7-8,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: BXGNBQHZLDXOMR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1570649
• LogD (pH = 7.4): -0.50234824
• Log P: 1.857366
• 摩尔折射率: 76.2777 cm^3
• 极化性: 28.889868 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.04
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2