1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 366495
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-3-6-14-10-21(11-16(14)20)19(24)12-22-13(2)9-18(23)15-7-4-5-8-17(15)22/h4-5,7-9,14,16H,3,6,10-12,20H2,1-2H3/t14-,16-/m0/s1
• InChIKey: ZDCRHOOTUIRYQM-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.976702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3256592
• LogD (pH = 7.4): -0.17299674
• Log P: 1.6260068
• 摩尔折射率: 96.9076 cm^3
• 极化性: 36.490208 Å^3
• 极化表面积: 66.64 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: 2.25
• LOG S: -3.51
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4