N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methylcyclopentane-1-carboxamide

• ChemBase编号: 673035
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(C)CCCC2)C1)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(C)CCCC1
• InChI: InChI=1S/C16H26N2O2/c1-11(19)18-9-13(12-5-6-12)14(10-18)17-15(20)16(2)7-3-4-8-16/h12-14H,3-10H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: QOTOVXDXZQQEDQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methylcyclopentane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methylcyclopentane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-1-methylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.718655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3592603
• LogD (pH = 7.4): 1.3592618
• Log P: 1.3592618
• 摩尔折射率: 77.0855 cm^3
• 极化性: 30.43537 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3