N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 498074
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)c([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C16H25N3O3/c1-9(2)19-7-13(14(8-19)22-5)18-16(21)12-6-10(3)11(4)17-15(12)20/h6,9,13-14H,7-8H2,1-5H3,(H,17,20)(H,18,21)/t13-,14-/m0/s1
• InChIKey: QCLYDPOIMJAPQQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0029955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.533022
• LogD (pH = 7.4): -0.76007694
• Log P: 0.15933362
• 摩尔折射率: 86.541 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.79
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4