2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 333832
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H24N4O/c1-17-16(21)12-5-4-8-18-15(12)20-9-13(11-6-7-11)14(10-20)19(2)3/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RPOSDSVXSXZHGA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.107751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0957427
• LogD (pH = 7.4): -0.65506756
• Log P: 1.2464229
• 摩尔折射率: 84.9678 cm^3
• 极化性: 31.88763 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4