N-[(3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 676995
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCc2ccc(N(C)C)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)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-5-6-17-13-23(14-19(17)21-15(2)24)20(25)12-9-16-7-10-18(11-8-16)22(3)4/h7-8,10-11,17,19H,5-6,9,12-14H2,1-4H3,(H,21,24)/t17-,19-/m1/s1
• InChIKey: SJICTSZSCZBVTI-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.906392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0406916
• LogD (pH = 7.4): 2.1410987
• Log P: 2.1425416
• 摩尔折射率: 101.5894 cm^3
• 极化性: 38.935364 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7