N-[(3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 444555
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C20H27N3O2/c1-5-7-15-11-23(12-17(15)21-14(3)24)19-10-13(2)16-8-6-9-18(25-4)20(16)22-19/h6,8-10,15,17H,5,7,11-12H2,1-4H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: PHZCGXCUYNQGTQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(8-methoxy-4-methyl-2-quinolinyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.742196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4492822
• LogD (pH = 7.4): 3.5265942
• Log P: 3.5276775
• 摩尔折射率: 99.8044 cm^3
• 极化性: 39.423706 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5