N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 637217
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: O=C(Cn1c(C)cc(=O)c2c1cccc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-13-9-20(26)16-5-3-4-6-19(16)24(13)12-21(27)22-18-11-23(14(2)25)10-17(18)15-7-8-15/h3-6,9,15,17-18H,7-8,10-12H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
• InChIKey: MRRHIQOPIUEIAU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxoquinolin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.337075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8235769
• LogD (pH = 7.4): 0.82357794
• Log P: 0.82357794
• 摩尔折射率: 104.4968 cm^3
• 极化性: 39.138527 Å^3
• 极化表面积: 69.72 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: 1.17
• LOG S: -2.88
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4