2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 538682
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1C[C@@H]([C@H](C1)C1CC1)N(C)C)C
• InChI: InChI=1S/C17H24N4/c1-11-7-14(8-18)17(19-12(11)2)21-9-15(13-5-6-13)16(10-21)20(3)4/h7,13,15-16H,5-6,9-10H2,1-4H3/t15-,16+/m1/s1
• InChIKey: WMASDRGRPRFVRV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6624078
• LogD (pH = 7.4): 0.74934614
• Log P: 2.6729944
• 摩尔折射率: 86.347 cm^3
• 极化性: 32.577457 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.49
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3