(2S,4R)-4-amino-N-methyl-1-(9-oxo-9,10-dihydroacridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 435041
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)c2c3[nH]c4c(c(=O)c3ccc2)cccc4)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1[nH]c1ccccc1c2=O)N
• InChI: InChI=1S/C20H20N4O3/c1-22-19(26)16-9-11(21)10-24(16)20(27)14-7-4-6-13-17(14)23-15-8-3-2-5-12(15)18(13)25/h2-8,11,16H,9-10,21H2,1H3,(H,22,26)(H,23,25)/t11-,16+/m1/s1
• InChIKey: WPDXDZBBHQWCHM-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(9-oxo-9,10-dihydroacridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(9-oxo-10H-acridine-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(9-oxo-9,10-dihydroacridin-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.478016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1378958
• LogD (pH = 7.4): 0.20514128
• Log P: 1.7551624
• 摩尔折射率: 100.9987 cm^3
• 极化性: 38.283627 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.82
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 2