N-cyclopropyl-2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 657852
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N4O2/c1-14-3-5-16(6-4-14)19-12-26(13-20(19)24-15(2)27)21-11-17(9-10-23-21)22(28)25-18-7-8-18/h3-6,9-11,18-20H,7-8,12-13H2,1-2H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
• InChIKey: DVTRSOZYNUTKRO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.351295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0366948
• LogD (pH = 7.4): 2.093787
• Log P: 2.0945692
• 摩尔折射率: 109.3423 cm^3
• 极化性: 41.08613 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.43
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5