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

• ChemBase编号: 624807
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H26N4O2/c1-11(2)15-9-22(10-16(15)20-12(3)23)17-8-13(6-7-19-17)18(24)21-14-4-5-14/h6-8,11,14-16H,4-5,9-10H2,1-3H3,(H,20,23)(H,21,24)/t15-,16+/m0/s1
• InChIKey: KLLLUTLBEAFUNU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1206475
• LogD (pH = 7.4): 1.1781433
• Log P: 1.1789317
• 摩尔折射率: 93.3557 cm^3
• 极化性: 35.266438 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: -0.7
• LOG S: -2.32
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5