N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 728972
• 分子式: C16H32N2O3
• 平均质量: 300.43688
• 单一同位素质量: 300.24129289
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)C(OC)(C)C
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)C(OC)(C)C
• InChI: InChI=1S/C16H32N2O3/c1-7-21-9-8-18-10-13(12(2)3)14(11-18)17-15(19)16(4,5)20-6/h12-14H,7-11H2,1-6H3,(H,17,19)/t13-,14+/m1/s1
• InChIKey: CCCHZTBKFIYKEX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethoxyethyl)-4-isopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.393898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4153937
• LogD (pH = 7.4): 0.3244099
• Log P: 1.5083865
• 摩尔折射率: 84.967 cm^3
• 极化性: 33.591602 Å^3
• 极化表面积: 50.8 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: 1.34
• LOG S: -2.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8