N-[(3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 401675
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H26N2O3/c1-3-5-16-11-21(12-17(16)20-13(2)22)19(23)15-7-8-18-14(10-15)6-4-9-24-18/h7-8,10,16-17H,3-6,9,11-12H2,1-2H3,(H,20,22)/t16-,17-/m0/s1
• InChIKey: XGYGLGUPUVKYOW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.367384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9365494
• LogD (pH = 7.4): 1.9365497
• Log P: 1.9365497
• 摩尔折射率: 92.8822 cm^3
• 极化性: 35.615288 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4