N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 429095
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• InChI: InChI=1S/C17H26N2O3/c1-2-3-13-6-7-14(22-13)8-19-9-15(12-4-5-12)16(10-19)18-17(21)11-20/h6-7,12,15-16,20H,2-5,8-11H2,1H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: YGEFUEHSFLHADB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-propyl-2-furyl)methyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.432001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.601172
• LogD (pH = 7.4): 0.17294645
• Log P: 1.0415436
• 摩尔折射率: 84.6925 cm^3
• 极化性: 32.961803 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.02
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7