N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 568454
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H30N2O2/c1-4-6-17-11-22(13-19(17)21-14(2)23)12-18-9-15-7-5-8-16(15)10-20(18)24-3/h9-10,17,19H,4-8,11-13H2,1-3H3,(H,21,23)/t17-,19-/m1/s1
• InChIKey: KDPHGSZSCJKKJJ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.856181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36294812
• LogD (pH = 7.4): 2.1331396
• Log P: 3.1031823
• 摩尔折射率: 97.5237 cm^3
• 极化性: 37.905468 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6