N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 613391
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cccn(c1=O)C)\C
• InChI: InChI=1S/C19H27N3O2/c1-4-13(2)10-22-11-16(14-7-8-14)17(12-22)20-18(23)15-6-5-9-21(3)19(15)24/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H,20,23)/b13-4+/t16-,17+/m1/s1
• InChIKey: SLUACCICFZWTFV-ZPIZQRTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.398827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8346386
• LogD (pH = 7.4): -0.20249487
• Log P: 1.3197924
• 摩尔折射率: 97.2029 cm^3
• 极化性: 36.75587 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.48
• LOG S: -2.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5