2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile

• ChemBase编号: 413757
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(N2C[C@@H]([C@H](C2)N)C(C)C)c(c(c(c(n1)C)C)C)C#N
• Canonical SMILES: N#Cc1c(nc(c(c1C)C)C)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C16H24N4/c1-9(2)14-7-20(8-15(14)18)16-13(6-17)11(4)10(3)12(5)19-16/h9,14-15H,7-8,18H2,1-5H3/t14-,15+/m1/s1
• InChIKey: SUWCXHUVJXDDJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-4,5,6-trimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18155693
• LogD (pH = 7.4): 0.47431314
• Log P: 2.8345132
• 摩尔折射率: 83.1211 cm^3
• 极化性: 31.387524 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: 2.73
• LOG S: -2.77
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2