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

• ChemBase编号: 793382
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)CCC1)CC(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)CCOC
• InChI: InChI=1S/C16H29N3O3/c1-3-5-13-10-18(8-9-22-2)11-14(13)17-15(20)12-19-7-4-6-16(19)21/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: GHRCKFUYLRLWDC-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1097841
• LogD (pH = 7.4): -1.3735816
• Log P: -0.1728847
• 摩尔折射率: 85.2057 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8