N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 520737
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(=O)cccc1)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c23-18(13-22-9-2-1-6-19(22)24)20-17-12-21(10-14-4-3-5-14)11-16(17)15-7-8-15/h1-2,6,9,14-17H,3-5,7-8,10-13H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: RIIVKMWGANYWLH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-(2-oxo-1(2H)-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.446739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3452787
• LogD (pH = 7.4): -1.1875781
• Log P: 1.0744325
• 摩尔折射率: 94.638 cm^3
• 极化性: 36.27035 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6