5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 575756
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCCC2)C2CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C18H24ClN3O2/c19-15-7-12(8-20-18(15)24)17(23)21-16-10-22(13-3-1-2-4-13)9-14(16)11-5-6-11/h7-8,11,13-14,16H,1-6,9-10H2,(H,20,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: LNDXKTQWYVCIQS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.127588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8241665
• LogD (pH = 7.4): -0.6833066
• Log P: 0.8289147
• 摩尔折射率: 94.3174 cm^3
• 极化性: 36.293846 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.99
• LOG S: -2.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4