N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 772495
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C[C@H](NC(=O)CCN2C(=O)CCC2)[C@H](C1)CCC)CC1CCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCN1CCCC1=O)CC1CCC1
• InChI: InChI=1S/C19H33N3O2/c1-2-5-16-13-21(12-15-6-3-7-15)14-17(16)20-18(23)9-11-22-10-4-8-19(22)24/h15-17H,2-14H2,1H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: WEDZLPFETADKRF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.902267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0717711
• LogD (pH = 7.4): -0.86540955
• Log P: 1.3362495
• 摩尔折射率: 95.4046 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8