N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 457944
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H28N2O3/c1-2-21-14-12-20-11-13(14)17-15(19)16(7-3-4-8-16)18-9-5-6-10-18/h13-14H,2-12H2,1H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: CECYZJALJJFKIL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.192985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5840135
• LogD (pH = 7.4): 0.16864678
• Log P: 1.2843988
• 摩尔折射率: 80.9926 cm^3
• 极化性: 32.14416 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5