(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 684257
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1c(=O)cc(c2c1cccc2)C)N)CC
• InChI: InChI=1S/C21H28N4O3/c1-4-23(5-2)21(28)18-11-15(22)12-24(18)20(27)13-25-17-9-7-6-8-16(17)14(3)10-19(25)26/h6-10,15,18H,4-5,11-13,22H2,1-3H3/t15-,18-/m0/s1
• InChIKey: UVGWWNYTBUSDBC-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(4-methyl-2-oxoquinolin-1(2H)-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.131682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8655279
• LogD (pH = 7.4): -1.6637163
• Log P: 0.07417892
• 摩尔折射率: 107.8364 cm^3
• 极化性: 41.469467 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.98
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 5