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

• ChemBase编号: 733512
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: N1(c2c(C#N)cccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H20N4/c1-18(2)14-10-19(9-13(14)11-5-6-11)15-12(8-16)4-3-7-17-15/h3-4,7,11,13-14H,5-6,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ZXMPJEAXCJXDMC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2974604
• LogD (pH = 7.4): 0.13056614
• Log P: 2.0282028
• 摩尔折射率: 76.7143 cm^3
• 极化性: 29.046463 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: 1.37
• LOG S: -1.5
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3